ORCID Profile
0000-0003-2366-5809
Current Organisations
Australian Nuclear Science and Technology Organisation
,
University of Sydney
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Nanotechnology | Inorganic Chemistry | Solid State Chemistry | Structural Chemistry and Spectroscopy | Electronic and magnetic properties of condensed matter; superconductivity | Nanomaterials | Nanotechnology | Functional Materials | Ceramics | Electrical Engineering | Inorganic chemistry | Nanoscale Characterisation | Solid state chemistry
ANZSRC Socio-Economic Objective (SEO)
Energy Storage (excl. Hydrogen) | Renewable energy not elsewhere classified (e.g. geothermal) | Solar-photoelectric | Expanding Knowledge in the Chemical Sciences | Integrated circuits and devices |
Related Links
Publications
Erratum: Synthesis, structures, and phase transitions of barium bismuth iridium oxide perovskites Ba2BiIrO6 and Ba 3BiIr2O9 (Journal of Solid State Chemistry (2010) 183 (727-735))
Publisher: Elsevier BV
Date: 11-2010
Magnetic structure and spin reorientation of quaternary Dy2Fe2Si2C
Publisher: IOP Publishing
Date: 07-02-2017
Relaxor properties of Ba-based layered perovskites
Publisher: Elsevier BV
Date: 2001
Coexistence of spin glass and antiferromagnetic orders in Ba3Fe2.15W0.85O8.72
Publisher: IOP Publishing
Date: 24-04-2012
DOI: 10.1088/0953-8984/24/20/206004
Abstract: Ba(3)Fe(2.15)W(0.85)O(8.72) has been grown as large single crystals using the floating-zone method, permitting very precise characterization of the nuclear and magnetic structures by neutron and synchrotron diffraction methods. The results of our structural investigation are combined with dc and ac magnetization and heat capacity measurements to give an unusually complete and detailed picture of a complex magnetic system. The compound crystallizes in the hexagonal perovskite structure (space group P6(3)/mmc) and reveals antiferromagnetic order below T(N) = 290 K. Frequency-dependent ac susceptibility and the presence of magnetic viscosity suggest the onset of a spin glass component in this material below T(f) = 60 K. These findings are discussed on the basis of detailed analysis of the crystalo-chemical properties, supported by ab initio (density functional theory) calculations.
Ionic conductivity and thermal expansion of anion-deficient Sr11Mo4O23 perovskite
Publisher: Springer Science and Business Media LLC
Date: 07-07-2020
Antiferromagnetism in a technetium oxide. Structure of catco3
Publisher: American Chemical Society (ACS)
Date: 26-01-2011
DOI: 10.1021/JA109431T
Abstract: The technetium perovskite CaTcO(3) has been synthesized. Combining synchrotron X-ray and neutron diffraction, we found that CaTcO(3) is an antiferromagnetic with a surprisingly high Neel temperature of ∼800 K. The transition to the magnetic state does not involve a structural change, but there is obvious magnetostriction. Electronic structure calculations confirm the experimental results.
Structural chemistry and magnetic properties of Ln MnFeGe 4 O 12 ( Ln = Y, Eu, Lu)
Publisher: Elsevier BV
Date: 10-2017
Pressure-induced superconductivity in the iron-based ladder material BaFe2S3
Publisher: Springer Science and Business Media LLC
Date: 20-07-2015
DOI: 10.1038/NMAT4351
Abstract: All the iron-based superconductors identified so far share a square lattice composed of Fe atoms as a common feature, despite having different crystal structures. In copper-based materials, the superconducting phase emerges not only in square-lattice structures but also in ladder structures. Yet iron-based superconductors without a square-lattice motif have not been found, despite being actively sought out. Here, we report the discovery of pressure-induced superconductivity in the iron-based spin-ladder material BaFe2S3, a Mott insulator with striped-type magnetic ordering below ∼120 K. On the application of pressure this compound exhibits a metal-insulator transition at about 11 GPa, followed by the appearance of superconductivity below Tc = 14 K, right after the onset of the metallic phase. Our findings indicate that iron-based ladder compounds represent promising material platforms, in particular for studying the fundamentals of iron-based superconductivity.
Apparent critical phenomena in the superionic phase transition of Cu2-xSe
Publisher: IOP Publishing
Date: 11-01-2016
Ultrastable All-Solid-State Sodium Rechargeable Batteries
Publisher: American Chemical Society (ACS)
Date: 11-08-2020
Static disorder from lone-pair electrons in Bi2-xMxRu2O7-y (M = Cu, Co; x = 0, 0.4) pyrochlores
Publisher: Elsevier BV
Date: 11-2002
Software for Evaluating Long-Range Electrostatic Interactions Based on the Ewald Summation and Its Application to Electrochemical Energy Storage Materials
Publisher: American Chemical Society (ACS)
Date: 28-07-2022
Abstract: Electrochemical characteristics such as open-circuit voltage and ionic conductivity of electrochemical energy storage materials are easily affected, typically negatively, by mobile ion/vacancy ordering. Ordered phases can be identified based on the lattice gas model and electrostatic energy screening. However, the evaluation of long-range electrostatic energy is not straightforward because of the conditional convergence. The Ewald method decomposes the electrostatic energy into a real space part and a reciprocal space part, achieving a fast convergence in each. Due to its high computational efficiency, Ewald-based techniques are widely used in analyzing characteristics of electrochemical energy storage materials. In this work, we present software not only integrating Ewald techniques for two-dimensional and three-dimensional periodic systems but also combining the Ewald method with the lattice matching algorithm and bond valence. It is aimed to become a useful tool for screening stable structures and interfaces and identifying the ionic transport channels of cation conductors.
Oxygen vacancy formation and ionic transport in Sr4Fe6O13± δ
Publisher: Springer Science and Business Media LLC
Date: 16-08-2001
Temperature Dependence of Structure and Ionic Conductivity of LiTa2PO8 Ceramics
Publisher: American Chemical Society (ACS)
Date: 30-11-2022
Structures and crystal chemistry of the double perovskites Ba2LnB′O6 (Ln=lanthanide B′=Nb5+ and Ta5+): Part I. Investigation of Ba2LnTaO6 using synchrotron X-ray and neutron powder diffraction
Publisher: Elsevier BV
Date: 11-2007
Rate and Composition Dependence on the Structural–Electrochemical Relationships in P2–Na2/3Fe1–yMnyO2 Positive Electrodes for Sodium-Ion Batte
Publisher: American Chemical Society (ACS)
Date: 02-10-2018
Synthesis and structural characterization of the vividly colored first row transition metal-containing oxyfluoride antiperovskites Sr3-MnMO4F and Sr3-MnMO4-αF1-δ (M = Al, Ga)
Publisher: Elsevier BV
Date: 06-2018
Effect ofB 11
Publisher:
American Physical Society (APS)
Date:
24-05-2005
Publisher: American Physical Society (APS)
Date: 24-05-2005
Synthesis and Characterization of the Crystal Structure and Magnetic Properties of the New Fluorophosphate LiNaCo[PO4]F
Publisher: American Chemical Society (ACS)
Date: 02-08-2012
DOI: 10.1021/IC300374W
Abstract: The new compound LiNaCo[PO(4)]F was synthesized by a solid state reaction route, and its crystal structure was determined by single-crystal X-ray diffraction measurements. The magnetic properties of LiNaCo[PO(4)]F were characterized by magnetic susceptibility, specific heat, and neutron powder diffraction measurements and also by density functional calculations. LiNaCo[PO(4)]F crystallizes with orthorhombic symmetry, space group Pnma, with a = 10.9334(6), b = 6.2934(11), c = 11.3556(10) Å, and Z = 8. The structure consists of edge-sharing CoO(4)F(2) octahedra forming CoFO(3) chains running along the b axis. These chains are interlinked by PO(4) tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The magnetic susceptibility follows the Curie-Weiss behavior above 60 K with θ = -21 K. The specific heat and magnetization measurements show that LiNaCo[PO(4)]F undergoes a three-dimensional magnetic ordering at T(mag) = 10.2(5) K. The neutron powder diffraction measurements at 3 K show that the spins in each CoFO(3) chain along the b-direction are ferromagnetically coupled, while these FM chains are antiferromagnetically coupled along the a-direction but have a noncollinear arrangement along the c-direction. The noncollinear spin arrangement implies the presence of spin conflict along the c-direction. The observed magnetic structures are well explained by the spin exchange constants determined from density functional calculations.
Superconductivity and cobalt oxidation state in metastable NaxCoO2-δyH2O(x13;y4x)
Publisher: American Physical Society (APS)
Date: 18-10-2005
Synthesis, structure, and stability of the high-temperature 6H-type perovskite phase Ba3BaSb2O9
Publisher: International Union of Crystallography (IUCr)
Date: 17-07-2007
DOI: 10.1107/S0108768107019441
Abstract: The structure of Ba 3 BaSb 2 O 9 is reported for the first time as a high-temperature phase with an ideal hexagonal BaTiO 3 -type structure (space group P 6 3 / mmc ) and Rietveld-refined against high-temperature synchrotron X-ray powder diffraction data. The structure is remarkable for the extreme size difference between the pairs of face-sharing Sb 5+ O 6 octahedra (with mean Sb—O bonds of 1.99 Å) and the single corner-sharing Ba 2+ O 6 octahedra (with mean Ba—O bonds of 2.46 Å), which is greater than for any other reported 6H perovskite. This is consistent with the very different ionic radii of Sb 5+ (0.60 Å) and Ba 2+ (1.35 Å), and accounts for the instability of this phase at room temperature. The known symmetry-lowering modes of closely related 6H perovskites such as Ba 3 SrNb 2 O 9 and Ba 3 SrTa 2 O 9 are considered, but found not to account for the behaviour of Ba 3 BaSb 2 O 9 on cooling from high temperatures.
Consolidating the grain boundary of the garnet electrolyte LLZTO with Li3BO3 for high-performance LiNi0.8Co0.1Mn0.1O2/LiFePO4
Publisher:
Royal Society of Chemistry (RSC)
Date:
2019
DOI:
10.1039/C9TA03263K
Abstract: Li 3 BO 3 co-melts with Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 to produce an amorphous boracic phase that consolidate the grain boundary, ultimately attaining garnet electrolyte with high Li + conductivity.
Structure Evolution of Na2O2 from Room Temperature to 500 °C
Publisher: American Chemical Society (ACS)
Date: 21-09-2020
Magnetic and Structural Studies of Sc Containing Ruthenate Double Perovskites A2ScRuO6 (A = Ba, Sr)
Publisher: American Chemical Society (ACS)
Date: 10-07-2017
DOI: 10.1021/ACS.INORGCHEM.7B00983
Abstract: Ruthenium-containing double perovskites A
High temperature transformations of the Au7 Cu5 Al 4 shape-memory alloy
Publisher: Elsevier BV
Date: 02-2011
Magnetic structures and phase transitions in PrMn2-x Fex Ge2
Publisher: AIP Publishing
Date: 15-11-2008
DOI: 10.1063/1.3021096
Abstract: The magnetic properties and magnetic structures of PrMn2−xFexGe2 compounds (space group I4/mmm) have been investigated using magnetic, F57e Mössbauer effect (x=1.0,1.3,1.6), and neutron diffraction measurements (x=0.4,0.6,0.8,1.3) over the temperature range of 3–410 K. This has enabled the existing magnetic phase diagram for PrMn2−xFexGe2 to be extended from Fe concentration x=0–1 to the full range x=0–2 in terms of concentration and dMn–Mn, the intralayer distance. Analysis of the Mössbauer spectra (4.5–300 K) using a model which takes nearest-neighbor environments into account confirms the nonmagnetic nature of Fe atoms in these compounds, and leads to hyperfine parameters which deviate around the magnetic transition temperatures derived from the magnetic and neutron investigations while also enabling the Debye temperatures of PrMn2−xFexGe2 (x=0.4–1.6) to be determined. The experimental values for TCinter are found to decrease rapidly with increasing Fe concentration in the range x=0.0–0.6 compared with calculated TCinter values due to pressure (and therefore geometric) effects only. This behavior demonstrates that electronic effects and replacement of the magnetic Mn atoms with nonmagnetic Fe atoms contribute to the overall magnetic behavior of PrMn2−xFexGe2 compounds. Compared with intralayer Mn–Mn interactions, the interlayer Mn–Mn interactions play the major role in the anomalous thermal expansion observed at magnetic transition in these layered systems, with the interlayer Mn–Mn interactions governing the significant magnetovolume effects.
Magnetic frustration induced large magnetocaloric effect in the absence of long range magnetic order
Publisher: Springer Science and Business Media LLC
Date: 04-08-2017
DOI: 10.1038/S41598-017-07459-3
Abstract: We have synthesized a new intermetallic compound Ho 2 Ni 0.95 Si 2.95 in a single phase with a defect crystal structure. The magnetic ground state of this material found to be highly frustrated without any long range order or glassy feature as investigated through magnetic, heat capacity and neutron diffraction measurements. The interest in this material stems from the fact that despite the absence of true long range order, large magnetocaloric effect (isothermal magnetic entropy change, −ΔS M ~ 28.65 J/Kg K (~205.78 mJ/cm 3 K), relative cooling power, RCP ~ 696 J/Kg (~5 J/cm 3 ) and adiabatic temperature change, ΔT ad ~ 9.32 K for a field change of 70 kOe) has been observed which is rather hard to find in nature.
Atomic Substitution And Carbon Isotope Effect In Superconducting MgCNi3
Publisher: AIP
Date: 2006
DOI: 10.1063/1.2354882
Samurai’s Swords, a Non-Invasive Investigation by Neutron Techniques
Publisher: Trans Tech Publications, Ltd.
Date: 03-2020
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.983.15
Abstract: A synergic combination of neutron techniques was applied to characterize non-invasively the laminated structure of a set of ancient katana, part of the East Asian Collection of the Museum of Applied Arts and Sciences (MAAS) in Sydney. Neutron tomography, diffraction, residual stress and Bragg-edge transmission analyses were undertaken on s les of well-known origin, time period and authorship to create a reference database on the main manufacturing methods developed by Japanese swordsmiths. In the attempt to attribute mumei (no-signature) blades basing on a scientific analytical method rather than a stylistic analysis, data from the reference s les were benchmarked against the results obtained from the unknown blade to identify differences and commonalities in the production process.
Properties of spin-1 2
Publisher:
American Physical Society (APS)
Date:
05-04-2017
Publisher: American Physical Society (APS)
Date: 05-04-2017
Neutron Diffraction Study of the Hexagonal Perovskite-Type Compound LaCrGe<sub>3</sub>
Publisher: Trans Tech Publications, Ltd.
Date: 11-2012
DOI: 10.4028/WWW.SCIENTIFIC.NET/SSP.194.71
Abstract: The BaNiO 3 -type structure and the ferromagnetic order (T C = 78 K) of the Cr sublattice in LaCrGe 3 have been confirmed by neutron powder diffraction measurements. At 20 K, the magnetic structure is collinear along the c axis with a Cr magnetic moment of 1.24(4) μ B . Below 3 K, LaCrGe 3 has a spin-canted ferromagnetic structure with a canting angle θ of 32(6) and a Cr magnetic moment of 1.31(4) μ B at 1.7 K.
High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms
Publisher: Springer Science and Business Media LLC
Date: 21-05-2020
DOI: 10.1038/S41597-020-0474-Y
Abstract: The combination of a materials database with high-throughput ion-transport calculations is an effective approach to screen for promising solid electrolytes. However, automating the complicated preprocessing involved in currently widely used ion-transport characterization algorithms, such as the first-principles nudged elastic band (FP-NEB) method, remains challenging. Here, we report on high-throughput screening platform for solid electrolytes (SPSE) that integrates a materials database with hierarchical ion-transport calculations realized by implementing empirical algorithms to assist in FP-NEB completing automatic calculation. We first preliminarily screen candidates and determine the approximate ion-transport paths using empirical both geometric analysis and the bond valence site energy method. A chain of images are then automatically generated along these paths for accurate FP-NEB calculation. In addition, an open web interface is actualized to enable access to the SPSE database, thereby facilitating machine learning. This interactive platform provides a workflow toward high-throughput screening for future discovery and design of promising solid electrolytes and the SPSE database is based on the FAIR principles for the benefit of the broad research community.
Doping-driven structural phase transition and loss of superconductivity inM x
Publisher:
American Physical Society (APS)
Date:
02-09-2010
Publisher: American Physical Society (APS)
Date: 02-09-2010
Structural, magnetic, and optical properties of A3 V4 (PO4 )6 (A = Mg, Mn, Fe, Co, Ni)
Publisher: American Chemical Society (ACS)
Date: 26-05-2016
DOI: 10.1021/ACS.INORGCHEM.5B02755
Abstract: Combined synchrotron and neutron powder diffraction indicates that A3V4(PO4)6 (A = Mg, Mn, Fe, Co, Ni) compounds crystallize with triclinic P1̅ symmetry. Lattice parameters expand as expected with successive increases in the ionic radius of the A(2+) ion. Cation disorder on the octahedral sites increases as the ionic radii of A(2+) ion decreases. Direct-current magnetic susceptibility measurements indicate that all compounds with magnetic A(2+) ions order anti-ferromagnetically with transition temperatures ranging from 12 to 15 K. Effective magnetic moments for A3V4(PO4)6 (A = Mg, Mn, Fe, Co, Ni) are 5.16, 11.04, 10.08, 9.76, and 7.96 μB per formula unit, respectively, in line with calculated values for high-spin transition metal ions. With the exception of Co3V4(PO4)6 the ultraviolet-visible spectra are dominated by d-d transitions of the V(3+) ions. The striking emerald green color of Co3V4(PO4)6 arises from the combined effects of d-d transitions involving both V(3+) and Co(2+).
Oxygen Nonstoichiometry, Conductivity, and Seebeck Coefficient of La0.3Sr0.7Fe1−xGaxO2.65+δ Perovskites
Publisher: Elsevier BV
Date: 08-2002
Increase of ferromagnetic ordering temperature by the minority-band double-exchange interaction in
Publisher: American Physical Society (APS)
Date: 19-08-2005
Mixed Conductivity and Stability of CaFe[sub 2]O[sub 4−δ]
Publisher: The Electrochemical Society
Date: 2008
DOI: 10.1149/1.2823458
Structure and electronic conductivity of Bi2−La V0.9Cu0.1O5.5−
Publisher: Elsevier BV
Date: 2003
Yttrium aluminum garnet Nanoparticles with low antisite Defects studied with neutron and X-ray diffraction
Publisher: Elsevier BV
Date: 08-2012
Synthesis and Characterization of the Crystal and Magnetic Structures and Properties of the Hydroxyfluorides Fe(OH)F and Co(OH)F
Publisher: American Chemical Society (ACS)
Date: 16-12-2013
DOI: 10.1021/IC402294G
Abstract: The title compounds were synthesized by a hydrothermal route from a 1:1 molar ratio of lithium fluoride and transition-metal acetate in an excess of water. The crystal structures were determined using a combination of powder and/or single-crystal X-ray and neutron powder diffraction (NPD) measurements. The magnetic structure and properties of Co(OH)F were characterized by magnetic susceptibility and low-temperature NPD measurements. M(OH)F (M = Fe and Co) crystallizes with structures related to diaspore-type α-AlOOH, with the Pnma space group, Z = 4, a = 10.471(3) Å, b = 3.2059(10) Å, and c = 4.6977(14) Å and a = 10.2753(3) Å, b = 3.11813(7) Å, and c = 4.68437(14) Å for the iron and cobalt phases, respectively. The structures consist of double chains of edge-sharing M(F,O)6 octahedra running along the b axis. These infinite chains share corners and give rise to channels. The protons are located in the channels and form O-H···F bent hydrogen bonds. The magnetic susceptibility indicates an antiferromagnetic ordering at ∼40 K, and the NPD measurements at 3 K show that the ferromagnetic rutile-type chains with spins parallel to the short b axis are antiferromagnetically coupled to each other, similarly to the magnetic structure of goethite α-FeOOH.
Effects of penta- and trivalent dopants on structure and conductivity of Li7La3Zr2O12
Publisher: Elsevier BV
Date: 06-2015
Antiferromagnetic spin structure and negative thermal expansion of Li2Ni(WO4)2
Publisher: American Physical Society (APS)
Date: 10-07-2015
Low temperature thermodynamics of Yb6MoO12 and Lu6MoO12
Publisher: Elsevier BV
Date: 03-2019
Dielectric relaxation in Ba-based layered perovskites
Publisher: AIP Publishing
Date: 30-07-2001
DOI: 10.1063/1.1386616
Abstract: Ferroelectric materials with Bi-layered structure such as SrBi2Ta2O9 and SrBi2Nb2O9 are now intensively investigated in view of their applications in nonvolatile computer memories and high-temperature piezoelectric transducers. When Sr2+ is substituted with Ba2+, a significant disorder is induced and the material exhibits broadening of the phase transition. Such broadening is essential for applications since it allows achieving smooth temperature characteristics while maintaining high dielectric and piezoelectric properties. In this work, stoichiometric dense BaBi2Nb2O9 (BBN) ceramics are sintered using a mixed oxide route. Dielectric and ferroelectric properties are investigated in a broad range of temperatures and frequencies. Strong dispersion of the complex relative dielectric permittivity is observed including typical relaxor features such as shift of the permittivity maximum with frequency and broadening of the relaxation time spectrum with decreasing temperature. The dielectric relaxation obeys the Vögel–Fulcher relationship with anomalously low freezing temperature (Tf≈100 K), which is much lower than the permittivity maximum in the radio-frequency range. Polarization hysteresis loops testify linear properties of BBN at all temperatures above Tf. The properties of BBN ceramics are compared to conventional relaxor systems such as Pb(Mg, Nb)O3 and (Pb, La)(Zr, Ti)O3.
Crystal Chemistry of Vanadium-Bearing Ellestadite Waste Forms
Publisher: American Chemical Society (ACS)
Date: 16-07-2018
DOI: 10.1021/ACS.INORGCHEM.8B01160
Abstract: Vanadate ellestadites Ca
Crystal structures and color properties of new complex perovskite oxynitrides AMg0.2Ta0.8O2.6N0.4 (A = Sr, Ba)
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6DT00310A
Abstract: Perovskite oxynitrides via cooperative cation insertion and O/N exchange in layered oxide, for potential pigments and photocatalysts.
Structural and magnetic studies of Zn doped LaRh1-2xCu 2xO3
Publisher: Trans Tech Publications, Ltd.
Date: 04-2013
DOI: 10.4028/WWW.SCIENTIFIC.NET/KEM.547.173
Abstract: Two series of Zn doped Rh perovskites LaRh1-2xCux ZnxO3 and La0.75Pb0.25Rh1-2xCuxZnxO3 (0≤ x ≤0.25) were synthesised by solid-state methods and their crystallographic, magnetic, and electric properties investigated. Both series have an orthorhombic perovskite-type structure in space group Pbnm. The increase in Zn content has an obvious impact on the electron delocalisation in which the shift in the average valency of Cu and Rh (+2.5 and +3.5) has resulted in a reduction in cell volumes and an increase in the effective magnetic moments. The Curie–Weiss magnetization curves measured between 5-300K are indicative of antiferromagnetism. The addition of Pb to the A- site decreases the conductivity as anticipated.
Dimensional reduction by geometrical frustration in a cubic antiferromagnet composed of tetrahedral clusters
Publisher: Springer Science and Business Media LLC
Date: 19-07-2021
DOI: 10.1038/S41467-021-24636-1
Abstract: Dimensionality is a critical factor in determining the properties of solids and is an apparent built-in character of the crystal structure. However, it can be an emergent and tunable property in geometrically frustrated spin systems. Here, we study the spin dynamics of the tetrahedral cluster antiferromagnet, pharmacosiderite, via muon spin resonance and neutron scattering. We find that the spin correlation exhibits a two-dimensional characteristic despite the isotropic connectivity of tetrahedral clusters made of spin 5/2 Fe 3+ ions in the three-dimensional cubic crystal, which we ascribe to two-dimensionalisation by geometrical frustration based on spin wave calculations. Moreover, we suggest that even one-dimensionalisation occurs in the decoupled layers, generating low-energy and one-dimensional excitation modes, causing large spin fluctuation in the classical spin system. Pharmacosiderite facilitates studying the emergence of low-dimensionality and manipulating anisotropic responses arising from the dimensionality using an external magnetic field.
The ion-irradiation tolerance of the pyrochlore to fluorite Ho(x) Yb(2-x) TiO5 and Er2 TiO5 compounds: A TEM comparative study using both in-situ and bulk ex-situ irradiation approaches
Publisher: Elsevier BV
Date: 08-2018
Magnetic ordering in Ho2Fe2Si2C
Publisher: AIP Publishing
Date: 23-02-0009
DOI: 10.1063/1.4913302
Abstract: We have used neutron diffraction and 57Fe Mössbauer spectroscopy, complemented by magnetisation and specific heat measurements, to examine the magnetic ordering of Ho2Fe2Si2C. We have established that Ho2Fe2Si2C orders antiferromagnetically below TN = 16(1) K with a magnetic structure involving ordering of the Ho sublattice along the b-axis with a propagation vector k=[0 0 12]. 57Fe Mössbauer spectra collected below TN show no evidence of a magnetic splitting, demonstrating the absence of long range magnetic ordering of the Fe sublattice. A small line broadening is observed in the 57Fe spectra below TN, which is due to a transferred hyperfine field—estimated to be around 0.3 T at 10 K—from the Ho sublattice.
Sol-Gel Preparation and Characterization of Er Doped PbTiO 3 Thin Films
Publisher: Informa UK Limited
Date: 06-2003
Critical Barriers to Successful Implementation of Earth-Abundant, Mn-Rich Cathodes for Vehicle Applications and Beyond: The Effect of Particle Morphology
Publisher: The Electrochemical Society
Date: 02-2022
Abstract: As the search for improved and next-generation cathodes continues, it is clear that a deeper understanding of synthesis–structure–electrochemical property relationships is of critical importance. The effects of primary and secondary particle morphologies on various transition metal oxides have been studied, but new findings are still being reported. To date, few studies have focused on the effects of particle morphologies on Li- and Mn-rich oxides ( % Mn) and even fewer studies have focused on the influence over key properties such as electrode-level impedance. Herein we report the effects of particle morphologies on the area-specific-impedance (ASI) and thermal behavior of Li- and Mn-rich oxides. S les with a fixed, layered–layered–spinel (LLS), composition were synthesized with differing primary morphologies and tested under standardized, full-cell protocols. The results suggest that smaller primary particle size (i.e., higher surface area) leads to lower overall ASI, a delay in the increasing impedance at low states-of-charge (SOCs), and surprisingly, improved thermal behavior.
Cation and Lone Pair Order–Disorder in the Polymorphic Mixed Metal Bismuth Scheelite Bi3FeMo2O12
Publisher: American Chemical Society (ACS)
Date: 23-12-2023
Defect control and ionic conductivity of oxynitride perovskite Sr0.83Li0.17Ta0.83O1.88N0.74
Publisher: Elsevier BV
Date: 2022
The role of π-bonding on the high temperature structure of the double perovskites Ba2 CaUO6 and BaSrCaUO6
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5DT02663F
Abstract: High temperature synchrotron X-ray and neutron diffraction powder diffraction studies of the uranium perovskites Ba 2 CaUO 6 and BaSrCaUO 6 reveal unusual phase transition behavior associated with the progressive loss of cooperative octahedral tilting.
Understanding the Unusual Response to High Pressure in KBe2BO3F2
Publisher: Springer Science and Business Media LLC
Date: 22-06-2017
DOI: 10.1038/S41598-017-04323-2
Abstract: Strong anisotropic compression with pressure on the remarkable non-linear optical material KBe 2 BO 3 F 2 has been observed with the linear compression coefficient along the c axis found to be about 40 times larger than that along the a axis. An unusual non-monotonic pressure response was observed for the a lattice parameter. The derived bulk modulus of 31 ± 1 GPa indicates that KBe 2 BO 3 F 2 is a very soft oxide material yet with stable structure up to 45 GPa. A combination of high-pressure synchrotron powder X-ray diffraction, high-pressure Raman spectroscopy, and Density Functional Theory calculations points to the mechanism for the unusual pressure response being due to the competition between the K-F bond length and K-F-K bond angle and the coupling between the stretching and twisting vibration modes.
Magnetic structure and properties of centrosymmetric twisted-melilite K2CoP2O7
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT00978J
Abstract: The magnetic structure and properties of K 2 CoP 2 O 7 were studied by magnetometry and neutron powder diffraction. Below 11 K the material adopts a G-type antiferromagnetic structure in contrast to the melilite-type Sr 2 CoGe 2 O 7 which orders in a C-type. Ab initio DFT calculations were performed to understand this difference.
Structural studies of the aeschynite-euxenite transformation in the series Ln(TiTa)O6 Ln = Lanthanide
Publisher: Elsevier BV
Date: 07-2010
Magnetic properties of La3Ni2Sb Ta Nb1––O9; from relaxor to spin glass
Publisher: Elsevier BV
Date: 05-2019
Studies of the antiferrodistortive transition in EuTiO3
Publisher: IOP Publishing
Date: 12-11-2014
DOI: 10.1088/0953-8984/26/49/495901
Abstract: Structural studies of EuTiO3, conducted using synchrotron x-ray powder diffraction, reveal the sensitivity of this material to defects. The presence of a single tetragonal-cubic (I4/mcm-Pm-3m) transition is confirmed. Neutron diffraction measurements show EuTiO3 to have a G-type antiferromagnetic arrangement. Examinations of the symmetry-adapted tetragonal strains demonstrate that the stoichiometry impacts on the continuous nature of this. The impact of defects on the electrical conductivity and magnetodielectric effect is also described.
Oxygen level dependent lattice dynamics of Na0.73CoO 2-δ
Publisher: American Chemical Society (ACS)
Date: 22-11-2010
DOI: 10.1021/JP107774Y
A niobium oxide with a shear structure and planar defects for high-power lithium ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1EE02664J
Abstract: The micrometer-sized H-Nb 2 O 5 could achieve fast lithium-ion storage by engineering its planar defects.
Long-Range-Ordered Coexistence of 4-, 5-, and 6-Coordinate Niobium in the Mixed Ionic-Electronic Conductor γ-Ba4Nb2O9
Publisher: American Chemical Society (ACS)
Date: 29-07-2013
DOI: 10.1021/CM4014656
3DBVSMAPPER: A program for automatically generating bond-valence sum landscapes
Publisher: International Union of Crystallography (IUCr)
Date: 09-08-2012
DOI: 10.1107/S0021889812032906
Abstract: A computer program, 3DBVSMAPPER , was developed to generate bond-valence sum maps and bond-valence energy landscapes with minimal user intervention. The program is designed to calculate the spatial distributions of bond-valence values on three-dimensional grids, and to identify infinitely connected isosurfaces in these spatial distributions for a given bond-valence mismatch or energy threshold and extract their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number of materials using crystallographic information files as input.
Superconductivity and magnetism in
R 4 Be 33<
Publisher: American Physical Society (APS)
Date: 14-07-2200
Neutron diffraction studies of the Na-ion battery electrode materials NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3
Publisher: Elsevier BV
Date: 06-2016
Giant magnetocapacitance in cerium sesquioxide
Publisher: American Physical Society (APS)
Date: 22-08-2018
Understanding the Li diffusion mechanism and positive effect of current collector volume expansion in anode free batteries*
Publisher: IOP Publishing
Date: 06-2020
Abstract: In anode free batteries (AFBs), the current collector acts as anode simultaneously and has large volume expansion which is generally considered as a negative effect decreasing the structural stability of a battery. Moreover, despite many studies on the fast lithium diffusion in the current collector materials of AFB such as copper and aluminum, the involved Li diffusion mechanism in these materials remains poorly understood. Through first-principles calculation and stress-assisted diffusion equations, here we study the Li diffusion mechanism in several current collectors and related alloys and clarify the effect of volume expansion on Li diffusion respectively. It is suggested that due to the lower Li migration barriers in aluminum and tin, they should be more suitable to be used as AFB anodes, compared to copper, silver, and lead. The Li diffusion facilitation in copper with a certain number of vacancies is proposed to explain why the use of copper with a thickness ⩽ 100 nm as the protective coating on the anode improves the lifetime of the batteries. We show that the volume expansion has a positive effect on Li diffusion via mechanical–electrochemical coupling. Namely, the volume expansion caused by Li diffusion will further induce stress which in turn affects the diffusion. These findings not only provide in-depth insight into the operating principle of AFBs, but also open a new route toward design of improved anode through utilizing the positive effect of mechanical–electrochemical coupling.
Manganese Metaphosphate Mn(PO3)2 as a High‐Performance Negative Electrode Material for Lithium‐Ion Batteries
Publisher: Wiley
Date: 07-2020
A comparative study of structure, air sensitivity and electrochemistry of sodium iron pyrophosphates Na2−xFe1+x/2P2O7 (x = 0; 0.44)
Publisher: Elsevier BV
Date: 05-2017
Simple Synchronous Dual-Modification Strategy with Zr4+ Doping and CeO2 Nanowelding to Stabilize Layered Ni-Rich Cathode Materials
Publisher: American Chemical Society (ACS)
Date: 10-05-2023
Crystal Structure and Magnetic Properties of the Breathing Kagome Ising Antiferromagnet Yb3Ni11Ge4.63
Publisher: Physical Society of Japan
Date: 15-09-2020
Experimental and computational insights into the anomalous thermal expansion of (NH4)ReO4
Publisher: Elsevier BV
Date: 11-2022
New High-Pressure Polymorph of the Nonlinear Optical Crystal BaTeMo2O9
Publisher: American Chemical Society (ACS)
Date: 19-06-2015
Magnetic and electronic properties of single-crystalline BaCoSO
Publisher: American Physical Society (APS)
Date: 21-11-2019
Synthesis and characterization of the crystal structure, the magnetic and the electrochemical properties of the new fluorophosphate LiNaFe[PO4]F
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2DT30739A
Abstract: The new compound LiNaFe[PO(4)]F was synthesized by a solid state reaction route, and its crystal structure was determined using neutron powder diffraction data. LiNaFe[PO(4)]F was characterized by (57)Fe Mössbauer spectroscopy, magnetic susceptibility, specific heat capacity, and electrochemical measurements. LiNaFe[PO(4)]F crystallizes with orthorhombic symmetry, space group Pnma, with a = 10.9568(6) Å, b = 6.3959(3) Å, c = 11.4400(7) Å, V = 801.7(1) Å(3) and Z = 8. The structure consists of edge-sharing FeO(4)F(2) octahedra forming FeFO(3) chains running along the b axis. These chains are interlinked by PO(4) tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The specific heat and magnetization measurements show that LiNaFe[PO(4)]F undergoes a three-dimensional antiferromagnetic ordering at T(N) = 20 K. The neutron powder diffraction measurements at 3 K show that each FeFO(3) chain along the b-direction is ferromagnetic (FM), while these FM chains are antiferromagnetically coupled along the a and c-directions with a non-collinear spin arrangement. The galvanometric cycling showed that without any optimization, one mole of alkali metal is extractable between 1.0 V and 5.0 V vs. Li(+)/Li with a discharge capacity between 135 and 145 mAh g(-1).
Structure and phase transition in BaThO3: A combined neutron and synchrotron X-ray diffraction study
Publisher: Elsevier BV
Date: 12-2017
New Cubic Perovskite Na(Cu2.5Ti0.5)Ti4O12 with Square Planar Coordination of Ti4+
Publisher: American Chemical Society (ACS)
Date: 08-02-2006
DOI: 10.1021/IC051413+
Abstract: A new perovskite, Na[Cu(2.5)Ti(0.5)]Ti4O12, has been synthesized using a conventional solid-state technique. Neutron and synchrotron X-ray powder diffraction studies in combination with density measurements and bond-valence calculations have revealed that the material crystallizes in the cubic Im space group (a = 7.38472(2) A, Z = 2) with the square-plane site accommodating 16.7% of Ti4+. This is the highest level of non-Jahn-Teller cation substitution for Cu2+ reported to date for CaCu3Ti4O12-type perovskites prepared at ambient pressure.
Zinc hydroxyapatite catalyst for decomposition of 2-propanol
Publisher: Wiley
Date: 20-06-2012
Magnetic structure and Dzyaloshinskii-Moriya interaction in theS = 1
Publisher:
American Physical Society (APS)
Date:
23-07-2015
Publisher: American Physical Society (APS)
Date: 23-07-2015
Crystal structures and phase transitions in Sr2InTaO6 perovskite
Publisher: Springer Science and Business Media LLC
Date: 07-10-2013
A primitive tetragonal intermediate in the orthorhombiccubic phase transition of perovskite-type strontium niobate Sr0.92NbO3
Publisher: Elsevier BV
Date: 10-2010
Magnetic structure study of the sawtooth chain antiferromagnet $$\hbox {Fe}_2\hbox {Se}_2\hbox {O}_7$$
Publisher: Springer Science and Business Media LLC
Date: 15-12-2021
DOI: 10.1038/S41598-021-03058-5
Abstract: A magnetic structure of the sawtooth-chain antiferromagnet $$\\hbox {Fe}_2\\hbox {Se}_2\\hbox {O}_7$$ Fe 2 Se 2 O 7 was investigated by magnetization measurements, single crystalline and powder neutron diffraction experiments, and a further analysis on the Mössbauer spectra. These experiments revealed a nearly collinear antiferromagnetic structure with magnetic moments aligned along the b -axis, indicating dominant antiferromagnetic exchanges between Fe(1)–Fe(2) and Fe(2)–Fe(3) sites. The magnon dispersion relation derived from the linear spin wave approximation suggests the possible flat band nature of magnons.
Synthesis and characterization of the crystal structure and magnetic properties of the hydroxyfluoride MnF2−x(OH)x (x ∼ 0.8)
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3CP50740H
Abstract: The new compound MnF(2-x)(OH)x (x ~ 0.8) was synthesized by a hydrothermal route from a 1 : 1 molar ratio of lithium fluoride and manganese acetate in an excess of water. The crystal structure was determined using the combination of single crystal X-ray and neutron powder diffraction measurements. The magnetic properties of the title compound were characterized by magnetic susceptibility and low-temperature neutron powder diffraction measurements. MnF(2-x)(OH)x (x ~ 0.8) crystallizes with orthorhombic symmetry, space group Pnn2 (no. 34), a = 4.7127(18), b = 5.203(2), c = 3.2439(13) Å, V = 79.54(5) Å(3) and Z = 2. The crystal structure is a distorted rutile-type with [Mn(F,O)4] infinite edge-sharing chains along the c-direction. The protons are located in the channels and form O-HF bent hydrogen bonds. The magnetic susceptibility measurements indicate an antiferromagnetic ordering at ~70 K and the neutron powder diffraction measurements at 3 K show that the ferromagnetic chains with spins parallel to the c-axis are antiferromagnetically coupled to each other, similarly to the magnetic structure of tetragonal rutile-type MnF2 with isoelectronic Mn(2+). MnF(2-x)(OH)x (x ~ 0.8) is expected to be of great interest as a positive electrode for Li cells if the protons could be exchanged for lithium.
Studies of the 4d and 5d 6H perovskites Ba3BM2O9, B = Ti, Zn, Y; M = Ru, Os, and cubic BaB1/3Ru2/3O3 polymorphs stabilised under high
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0DT02349C
Abstract: The synthesis, structures and magnetism of six mixed 3d–5d oxides Ba 3 BM 2 O 9 (B = Ti, Y, Zn M = Ru, Os) are described.
Synthesis, structural distortion, and magnetic property of complex perovskites AMn0.2M0.8O2.6N0.4 (A = Sr, Ba; M = Nb, Ta)
Publisher: Elsevier BV
Date: 12-2022
FeCr2S4 in magnetic fields: possible evidence for a multiferroic ground state
Publisher: Springer Science and Business Media LLC
Date: 15-08-2014
DOI: 10.1038/SREP06079
Magnetic properties and magnetocaloric effect of NdMn2-x Cu x Si2 compounds
Publisher: AIP Publishing
Date: 19-02-2014
DOI: 10.1063/1.4864249
Abstract: Structural and magnetic properties of NdMn2−xCuxSi2 compounds (x = 0–1.0) have been investigated by high intensity x-ray and resolution neutron diffraction (3–450 K), specific heat, dc magnetization, and differential scanning calorimetry measurements. Substitution of Cu for Mn leads to an increase in the lattice parameter a but a decrease in c at room temperature. Two magnetic phase transitions have been found for NdMn2−xCuxSi2 compounds with TN for the antiferromagnetic ordering of Mn-sublatttice and TC for the Nd-sublattice ferromagnetic ordering, respectively. TC increases significantly with increasing Cu content from 36 K at x = 0 to 100 K at x = 1.0. Moreover, it is found that the order of magnetic phase transition around TC also changes from first order at x & 0.6 to second order transition for x ≥ 0.6. The spontaneous magnetization found to decrease with the increase in Cu concentration which can be understood in the term of the dilution effect of Cu for Mn. The values of −ΔSM around TC decrease with increasing x from 27 J kg−1 K−1 for x = 0 to 0.5 J kg−1 K−1 for x = 1.0 under 0–5 T field. Refinement of neutron diffraction patterns for x = 0.2 confirms the magnetic states detected by magnetic study and also indicates that the lattice constants a and c show a distinct variation around TC.
Magnetic properties and magnetic structure of the frustrated quasi-one-dimensional antiferromagnet
Sr Cu
Publisher:
American Physical Society (APS)
Date:
07-10-2020
Publisher: American Physical Society (APS)
Date: 07-10-2020
Synthesis and Structural Determination of the Disordered Bixbyite Cu3‐xSb1+xO5.5+3x/2 with Spin‐Glass Behaviour
Publisher: Wiley
Date: 12-02-2019
Abstract: The ternary copper antimony oxide Cu
Self-assembly of a unique 3d/4f heterometallic square prismatic box-like coordination cage
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6DT01651K
Abstract: A unique, slightly distorted square prismatic, box-like coordination cage of type [Cu 6 Dy 8 L 8 (MeOH) 8 (H 2 O) 6 ](NO 3 ) 12 · χ solvent has been synthesized via the supramolecular assembly between a non-centrosymmetric Dy( iii ) metalloligand and Cu( ii ) nitrate.
Structure, conductivity and magnetism of orthorhombic and fluorite polymorphs in MoO3–Ln2O3 (Ln = Gd, Dy, Ho) systems
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/C9DT04724G
Abstract: Structure, conductivity and magnetism of orthorhombic and fluorite Ln 10 Mo 2 O 21 (Ln = Gd, Dy, Ho) polymorphs.
Synthesis and structural studies of lanthanide substituted bismuth-titanium pyrochlores
Publisher: Elsevier BV
Date: 04-2009
Using neutron diffraction to explore lithium displacement within cubic phase stabilised Ga-doped Li6.75La3Zr1.75Ta0.25O12 lithium garnet oxides
Publisher: Elsevier BV
Date: 12-2023
Transitions between P21, , and P6322 modifications of SrAl2O4 by in situ high-temperature X-ray and neutron diffraction
Publisher: Elsevier BV
Date: 12-2007
Structural and Magnetic Properties of the Osmium Double Perovskites Ba2–xSrxYOsO6
Publisher: American Chemical Society (ACS)
Date: 17-05-2017
DOI: 10.1021/ACS.INORGCHEM.7B00691
Abstract: The crystal and magnetic structures of double perovskites of the type Ba
Structure and Dynamics in Mg2+-Stabilized γ-Na3PO4
Publisher: American Chemical Society (ACS)
Date: 05-10-2021
DOI: 10.1021/JACS.1C06905
“114”‐Type Nitrides LnAl(Si4−xAlx)N7Oδ with Unusual [AlN6] Octahedral Coordination
Publisher: Wiley
Date: 28-02-2017
Geometric parameterization of the YBaCo4O7 structure type: Implications for stability of the hexagonal form and oxygen uptake
Publisher: Elsevier BV
Date: 10-2010
Investigating the local structure of lanthanoid hafnates Ln 2 Hf2 O7 via diffraction and spectroscopy
Publisher: American Chemical Society (ACS)
Date: 25-01-2013
DOI: 10.1021/JP311329Q
Structure and phase transformations in the titanosilicate, sitinakite. the importance of water
Publisher: American Chemical Society (ACS)
Date: 06-07-2010
DOI: 10.1021/CM100727H
Modification of magnetic ground state in Tb2
Publisher:
Elsevier BV
Date:
09-2020
Publisher: Elsevier BV
Date: 09-2020
Magnetic and crystallographic properties of TbCo4B
Publisher: Elsevier BV
Date: 11-2006
High ionic conductivity and dendrite-resistant NASICON solid electrolyte for all-solid-state sodium batteries
Publisher: Elsevier BV
Date: 06-2021
Neutron Diffraction Study of Unusual Magnetic Behaviors in the Ho2Fe11Al6 Intermetallic Compound
Publisher: American Chemical Society (ACS)
Date: 30-09-2019
DOI: 10.1021/ACS.INORGCHEM.9B02051
Abstract: Knowledge of structure-property relationships is fundamental but significant in the exploitation of magnetic materials. Here we report that the high Al substitution for Fe transformed the crystal structure from a hexagonal Ho
Stability against reduction of fluorite-like rhombohedral La5.5MoO11.25 and Ho5.4Zr0.6MoO12.3 fluorite: Conductivity and neutron diffraction study
Publisher: Elsevier BV
Date: 06-2018
Intercalation route to complex perovskites AM0.2Ta0.8O2.8N0.2 (A = Sr, Ba; M = Li, Na): Neutron diffraction and nuclear magnetic resonance study
Publisher: American Chemical Society (ACS)
Date: 09-12-2015
DOI: 10.1021/CG500739S
Third structure determination by powder diffractometry round robin (SDPDRR-3)
Publisher: Cambridge University Press (CUP)
Date: 09-2009
DOI: 10.1154/1.3200881
Abstract: The results from a third structure determination by powder diffractometry (SDPD) round robin are discussed. From the 175 potential participants having downloaded the powder data, nine sent a total of 12 solutions (8 and 4 for s les 1 and 2, respectively, a tetrahydrated calcium tartrate and a lanthanum tungstate). Participants used seven different computer programs for structure solution ( ESPOIR , EXPO , FOX , PSSP , SHELXS , SUPERFLIP , and TOPAS ), applying Patterson, direct methods, direct space methods, and charge flipping approach. It is concluded that solving a structure from powder data remains a challenge, at least one order of magnitude more difficult than solving a problem with similar complexity from single-crystal data. Nevertheless, a few more steps in the direction of increasing the SDPD rate of success were accomplished since the two previous round robins: this time, not only the computer program developers were successful but also some users. No result was obtained from crystal structure prediction experts.
Structure and microwave dielectric properties of La(Mg0.5Ti0.5)O3–CaTiO3 system
Publisher: Elsevier BV
Date: 2003
Magnetic and crystallographic study of Tb0.75Y0.25Co3B2
Publisher: Elsevier BV
Date: 07-2008
Defect‐Engineering by Solvent Mediated Mild Oxidation as a Tool to Induce Exchange Bias in Metal Doped Ferrites
Publisher: Wiley
Date: 30-08-2023
Abstract: The crystal site occupancy of different alent ions and the induction of lattice defects represent an additional tool for modifying the intrinsic magnetic properties of spinel ferrites nanoparticles. Here, the relevance of the lattice defects is demonstrated in the appearance of exchange‐bias and in the improvement of the magnetic properties of doped ferrites of 20 nm, obtained from the mild oxidation of core@shell (wüstite@ferrite) nanoparticles. Three types of nanoparticles (Fe0 .95 O@Fe 3 O 4 , Co 0.3 Fe 0.7 O@Co 0.8 Fe 2.2 O 4 and Ni 0.17 Co 0.21 Fe 0.62 O@Ni 0.4 Co 0.3 Fe 2.3 O 4 ) are oxidized. As a result, the core@shell morphology is removed and transformed in a spinel‐like nanoparticle, through a topotactic transformation. This study shows that most of the induced defects in these nanoparticles and their magnetic properties are driven by the inability of the Co (II) ions at the octahedral sites to migrate to tetrahedral sites, at the chosen mild oxidation temperature. In addition, the appearance of crystal defects and antiphase boundaries improves the magnetic properties of the starting compounds and leads to the appearance of exchange bias at room temperature. These results highlight the validity of the proposed method to impose novel magnetic characteristics in the technologically relevant class of nanomaterials such as spinel ferrites, expanding their potential exploitation in several application fields.
Magnetization, Mössbauer and isothermal dilatometric behavior of oxidized YBa(Co,Fe)4O7+δ
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C1DT11212K
Abstract: Mössbauer spectroscopy and magnetization studies of YBaCo(4-x)Fe(x)O(7+δ) (x = 0-0.8) oxidized at 0.21 and 100 atm O(2), indicate an increasing role of penta-coordinated Co(3+) states when the oxygen content approaches 8-8.5 atoms per formula unit. Strong magnetic correlations are observed in YBaCo(4-x)Fe(x)O(8.5) from 2 K up to 55-70 K, whilst the average magnetic moment of Co(3+) is lower than that for δ ≤ 0.2, in correlation with the lower (57)Fe(3+) isomer shifts determined from Mössbauer spectra. The hypothesis on dominant five-fold coordination of cobalt cations was validated by molecular dynamics modeling of YBaCo(4)O(8.5). The iron solubility limit in YBaCo(4-x)Fe(x)O(7+δ) corresponds to approximately x ≈ 0.7. The oxygen intercalation processes in YBaCo(4)O(7+δ) at 470-700 K, analyzed by X-ray diffraction, thermogravimetry and controlled-atmosphere dilatometry, lead to unusual volume expansion opposing to the cobalt cation radius variations. This behavior is associated with increasing cobalt coordination numbers and with rising local distortions and disorder in the crystal lattice on oxidation, predicted by the computer simulations. When the oxygen partial pressure increases from 4 × 10(-5) to 1 atm, the linear strain in YBaCo(4)O(7+δ) ceramics at 598 K is as high as 0.33%.
Freezing of octahedral tilts below the Curie temperature inSr
Publisher:
American Physical Society (APS)
Date:
21-03-2005
Publisher: American Physical Society (APS)
Date: 21-03-2005
Structural Origin of the Anisotropic and Isotropic Thermal Expansion of K2NiF4-Type LaSrAlO4 and Sr2TiO4
Publisher: American Chemical Society (ACS)
Date: 02-04-2015
DOI: 10.1021/ACS.INORGCHEM.5B00102
Abstract: K2NiF4-type LaSrAlO4 and Sr2TiO4 exhibit anisotropic and isotropic thermal expansion, respectively however, their structural origin is unknown. To address this unresolved issue, the crystal structure and thermal expansion of LaSrAlO4 and Sr2TiO4 have been investigated through high-temperature neutron and synchrotron X-ray powder diffraction experiments and ab initio electronic calculations. The thermal expansion coefficient (TEC) along the c-axis (αc) being higher than that along the a-axis (αa) of LaSrAlO4 [αc = 1.882(4)αa] is mainly ascribed to the TEC of the interatomic distance between Al and apical oxygen O2 α(Al-O2) being higher than that between Al and equatorial oxygen O1 α(Al-O1) [α(Al-O2) = 2.41(18)α(Al-O1)]. The higher α(Al-O2) is attributed to the Al-O2 bond being longer and weaker than the Al-O1 bond. Thus, the minimum electron density and bond valence of the Al-O2 bond are lower than those of the Al-O1 bond. For Sr2TiO4, the Ti-O2 interatomic distance, d(Ti-O2), is equal to that of Ti-O1, d(Ti-O1) [d(Ti-O2) = 1.0194(15)d(Ti-O1)], relative to LaSrAlO4 [d(Al-O2) = 1.0932(9)d(Al-O1)]. Therefore, the bond valence and minimum electron density of the Ti-O2 bond are nearly equal to those of the Ti-O1 bond, leading to isotropic thermal expansion of Sr2TiO4 than LaSrAlO4. These results indicate that the anisotropic thermal expansion of K2NiF4-type oxides, A2BO4, is strongly influenced by the anisotropy of B-O chemical bonds. The present study suggests that due to the higher ratio of interatomic distance d(B-O2)/d(B-O1) of A2(2.5+)B(3+)O4 compared with A2(2+)B(4+)O4, A2(2.5+)B(3+)O4 compounds have higher α(B-O2), and A2(2+)B(4+)O4 materials exhibit smaller α(B-O2), leading to the anisotropic thermal expansion of A2(2.5+)B(3+)O4 and isotropic thermal expansion of A2(2+)B(4+)O4. The "true" thermal expansion without the chemical expansion of A2BO4 is higher than that of ABO3 with a similar composition.
Crystal structure and monoclinic distortion of glaserite-type Ba3MnSi2O8
Publisher: Elsevier BV
Date: 10-2018
Thermal expansion and compressibility in superconducting NaxCoO2 4xD2O(x 1 3): Evidence for pressure-induced charge redistribution
Publisher: American Physical Society (APS)
Date: 21-12-2005
Redox behaviour of Sr4Fe6O13±δ by Mössbauer spectroscopy and neutron diffraction
Publisher: Elsevier BV
Date: 07-2003
Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba3BSb2O9, B=Mg, Ca, Sr, Ba
Publisher: Elsevier BV
Date: 03-2009
Magnetodielectric effects inA
Publisher:
American Physical Society (APS)
Date:
15-08-2016
Publisher: American Physical Society (APS)
Date: 15-08-2016
Magnetic properties of the 6H perovskite Ba3Fe2TeO9
Publisher: Elsevier BV
Date: 09-2017
Cluster Formation in the Superconducting Complex Intermetallic Compound Be21Pt5
Publisher: American Chemical Society (ACS)
Date: 09-01-2018
DOI: 10.1021/ACS.ACCOUNTS.7B00561
Abstract: Materials with the crystal structure of γ-brass type (Cu
Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries
Publisher: Elsevier BV
Date: 09-2020
Synthesis, crystal structure, electrical properties, and sodium transport pathways of the new arsenate Na4Co7(AsO4)6
Publisher: Elsevier BV
Date: 07-2016
Investigation of K modified P2 Na 0.7 Mn 0.8 Mg 0.2 O 2 as a cathode material for sodium-ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8CE01532E
Abstract: We demonstrate that K addition to P2-Na 0.7 Mn 0.8 Mg 0.2 O 2 results in an inhomogeneous distribution and leads to inferior electrochemical performance relative to the parent.
Synthesis, Electrical Properties and Na+ Migration Pathways of Na2CuP1.5As0.5O7
Publisher: MDPI AG
Date: 06-03-2020
DOI: 10.3390/PR8030305
Abstract: A new member of sodium metal diphosphate-diarsenate, Na2CuP1.5As0.5O7, was synthesized as polycrystalline powder by a solid-state route. X-ray diffraction followed by Rietveld refinement show that the studied material, isostructural with β-Na2CuP2O7, crystallizes in the monoclinic system of the C2/c space group with the unit cell parameters a = 14.798(2) Å b = 5.729(3) Å c = 8.075(2) Å β = 115.00(3)°. The structure of the studied material is formed by Cu2P4O15 groups connected via oxygen atoms that results in infinite chains, wavy saw-toothed along the [001] direction, with Na+ ions located in the inter-chain space. Thermal study using DSC analysis shows that the studied material is stable up to the melting point at 688 °C. The electrical investigation, using impedance spectroscopy in the 260–380 °C temperature range, shows that the Na2CuP1.5As0.5O7 compound is a fast-ion conductor with σ350 °C = 2.28 10−5 Scm−1 and Ea = 0.6 eV. Na+ ions pathways simulation using bond-valence site energy (BVSE) supports the fast three-dimensional mobility of the sodium cations in the inter-chain space.
Polymorphism and Temperature-Induced Phase Transitions of Na2CoP2O7
Publisher: American Chemical Society (ACS)
Date: 04-12-2019
DOI: 10.1021/ACS.INORGCHEM.9B03014
Abstract: Polymorphism and temperature-induced phase transitions of Na
Constructing “Li-rich Ni-rich” oxide cathodes for high-energy-density Li-ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2EE03969A
Abstract: A “Li-rich Ni-rich” cathode material design strategy was demonstrated by Li 1+ y Ni (3−5 y )/3 Mo 2 y /3 O 2 as a proof of concept, showing an intergrowth of layered LiNiO 2 -rich and disordered Li 4 MoO 5 -rich phases with excellent cycling stability.
Uncovering the Potential of M1‐Site‐Activated NASICON Cathodes for Zn‐Ion Batteries
Publisher: Wiley
Date: 20-02-2020
Neutron diffraction study of NdCrGe3
Publisher: Elsevier BV
Date: 2013
Structural and Electrochemical Impacts of Mg/Mn Dual Dopants on the LiNiO2 Cathode in Li-Metal Batteries
Publisher: American Chemical Society (ACS)
Date: 04-03-2020
A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds
Publisher: Wiley
Date: 25-06-2020
Structural and physical properties of Re substituted B-site ordered and disordered SrCo1−xRexO3−δ (x=0.1, 0.25, 0.5)
Publisher: Elsevier BV
Date: 02-2012
Crystal Structure of Dielectric Ceramics in the La(Mg0.5Ti0.5)O3–BaTiO3 System
Publisher: Springer Science and Business Media LLC
Date: 05-2002
Abstract: The crystal structure of microwave dielectric ceramics in the (1 − x )La(Mg 0.5 Ti 0.5 )O 3 (LMT)– x BaTiO 3 (BT) (0 ≤ x ≤ 0.9) system has been refined by Rietveld method using x-ray powder diffraction data. LMT and BT were found to form a solid solution in the whole compositional range. The increase of BaTiO 3 content results in the following sequence of structure transformations of those solid solutions: P 2 1 / n (a − a − c + , B-site ordered) → Pbnm (a − a − c + ) → I 4/ mcm (a 0 a 0 c − ) → Pm 3 m (a 0 a 0 a 0 ). These structural changes are related to the disappearance of B-site cation ordering ( x 0.1), in-phase tilting ( x 0.3), and antiphase tilting ( x 0.5), respectively.
Key role of bismuth in the magnetoelastic transitions of Ba 3BiIr2O9 and Ba3BiRu 2O9 as revealed by chemical doping
Publisher: American Chemical Society (ACS)
Date: 24-12-2014
DOI: 10.1021/IC4023745
Abstract: The key role played by bismuth in an average intermediate oxidation state in the magnetoelastic spin-gap compounds Ba3BiRu2O9 and Ba3BiIr2O9 has been confirmed by systematically replacing bismuth with La(3+) and Ce(4+). Through a combination of powder diffraction (neutron and synchrotron), X-ray absorption spectroscopy, and magnetic properties measurements, we show that Ru/Ir cations in Ba3BiRu2O9 and Ba3BiIr2O9 have oxidation states between +4 and +4.5, suggesting that Bi cations exist in an unusual average oxidation state intermediate between the conventional +3 and +5 states (which is confirmed by the Bi L3-edge spectrum of Ba3BiRu2O9). Precise measurements of lattice parameters from synchrotron diffraction are consistent with the presence of intermediate oxidation state bismuth cations throughout the doping ranges. We find that relatively small amounts of doping (∼10 at%) on the bismuth site suppress and then completely eliminate the sharp structural and magnetic transitions observed in pure Ba3BiRu2O9 and Ba3BiIr2O9, strongly suggesting that the unstable electronic state of bismuth plays a critical role in the behavior of these materials.
Ba-based layered ferroelectric relaxors
Publisher: Informa UK Limited
Date: 2001
Pressure-Modulated Magnetism and Negative Thermal Expansion in the Ho2Fe17 Intermetallic Compound
Publisher: American Chemical Society (ACS)
Date: 05-04-2023
Impact of Cu Doping on the Structure and Electronic Properties of LaCr1–yCuyO3
Publisher: American Chemical Society (ACS)
Date: 31-01-2014
DOI: 10.1021/IC402927Y
Abstract: Oxides of the type LaCr(1-y)Cu(y)O3 have been prepared using solid-state methods and their crystal structures refined using synchrotron X-ray powder diffraction. The solubility limit of Cu was found to be around y = 0.2, and such oxides are orthorhombic in space group Pbnm. X-ray absorption spectroscopy measurements at the Cr and Cu L-edges demonstrated that the Cr remains trivalent upon Cu doping, with the Cu being present as Cu(III). The oxides are found to be antiferromagnets, and the Néel temperature, TN, decreases as the Cu content is increased. The crystal and magnetic structures of one ex le La(Cr0.85Cu0.15)O3 have been investigated between 3 and 350 K by neutron powder diffraction. The s les are semiconductors.
Relationships Between Na+ Distribution, Concerted Migration, and Diffusion Properties in Rhombohedral NASICON
Publisher: Wiley
Date: 24-06-2020
Electrical Properties of Hollandite-Type Ba1.33Ga2.67Ti5.33O16, K1.33Ga1.33Ti6.67O16, and K1.54Mg
Publisher:
American Chemical Society (ACS)
Date:
28-03-2019
DOI:
10.1021/ACS.INORGCHEM.8B03152
Abstract: Electrical conductivity and electrochemical catalytic activity for H
Publisher: American Chemical Society (ACS)
Date: 28-03-2019
DOI: 10.1021/ACS.INORGCHEM.8B03152
Abstract: Electrical conductivity and electrochemical catalytic activity for H
Synthesis, structure, and properties of randomly mixed and layer-ordered SrMn1−xGaxO3−δ perovskites
Publisher: Elsevier BV
Date: 04-2004
Structural chemistry and magnetic properties of the perovskite Sr3Fe2TeO9
Publisher: Elsevier BV
Date: 10-2016
Comparative Study of Electrical Conduction and Oxygen Diffusion in the Rhombohedral and Bixbyite Ln6MoO12 (Ln = Er, Tm, Yb) Polymorphs
Publisher: American Chemical Society (ACS)
Date: 19-03-2019
DOI: 10.1021/ACS.INORGCHEM.8B03397
Abstract: Electrical conduction and oxygen diffusion mobility in the bixbyite ( Ia3̅) and rhombohedral ( R3̅) polymorphs of the Ln
ARIA-EAACI statement on asthma and COVID-19 (June 2, 2020)
Publisher: Wiley
Date: 21-09-2021
DOI: 10.1111/ALL.14471
The structure of B-type Sm2O3. A powder neutron diffraction study using enriched 154Sm
Publisher: Elsevier BV
Date: 09-2011
Investigation of cell parameters, microstructures and electrochemical behaviour of LiMn2O4 normal and nano powders
Publisher: Elsevier BV
Date: 03-2009
Structural changes and self-activated photoluminescence in reductively annealed Sr3AlO4F
Publisher: Elsevier BV
Date: 08-2015
Neutron diffraction study on Li3PO4 solid electrolyte for lithium ion battery
Publisher: Elsevier BV
Date: 12-2018
Stabilising the orthorhombic perovskite structure in SrIrO3 through chemical doping. Synthesis, structure and magnetic properties of SrIr1-xMgxO3(0.20 ≤ x ≤ 0.33)
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3TA12326J
Magnetic structure of triangular lattice compound Tb2Ni0.90Si2.94
Publisher: Elsevier BV
Date: 10-2021
Time-Disordered Crystal Structure of AlPO4-5
Publisher: American Chemical Society (ACS)
Date: 21-08-2017
Determination of martensite structures of the Au7 Cu 5 Al4 and Au7 Cu5.7 Al3.3 shape-memory alloys
Publisher: Elsevier BV
Date: 10-2014
Optimizing the Preparation of Monoclinic and Pyrochlore Mn2Sb2O7
Publisher: IOP Publishing
Date: 06-04-2017
Rapid Lithium Insertion and Location of Mobile Lithium in the Defect Perovskite Li0.18Sr0.66Ti0.5Nb0.5O3
Publisher: Wiley
Date: 09-05-2012
Lithium rich and deficient effects in LixCoPO4 (x = 0.90, 0.95, 1, 1.05) as cathode material for lithium-ion batteries
Publisher: Elsevier BV
Date: 2013
Neutron diffraction study of MnNiGa2 - Structural and magnetic behaviour
Publisher: AIP Publishing
Date: 07-01-2014
DOI: 10.1063/1.4857455
Abstract: MnNiGa2 crystallizes in the L21 (Heusler) structure and has a ferromagnetic ordering temperature TC ∼ 192 K. Rietveld refinement of the neutron diffraction patterns indicates that the Ga atoms occupy the equivalent 8c position, while Mn and Ni share the 4a (0, 0, 0) and 4b (0.5, 0.5, 0.5) sites with a mixed occupancy of Mn and Ni atoms. It is found that that ∼83% of Mn and ∼17% Ni are located at the 4a site while ∼83% of Ni and ∼17% Mn occupy the 4b site. There is no evidence of a magneto-volume effect around TC. In agreement with this finding, our detailed critical exponent analyses of isothermal magnetization curves and the related Arrott plots confirm that the magnetic phase transition at TC is second order.
Synthesis, structure and geometrically frustrated magnetism of the layered oxide-stannide compounds Fe(Fe3−xMnx)Si2Sn7O16
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6DT01074A
Abstract: Fe 4 Si 2 Sn 7 O 16 has a unique crystal structure that contains alternating layers of Fe 2+ ions octahedrally coordinated by O (oxide layer) and Sn (stannide layer), bridged by SiO 4 tetrahedra.
Unlocking anionic redox activity in O3-type sodium 3d layered oxides via Li substitution
Publisher: Springer Science and Business Media LLC
Date: 11-01-2021
Synthesis, structural and magnetic studies of the double perovskites Ba 2Ce M O 6 (M = Ta, Nb)
Publisher: American Chemical Society (ACS)
Date: 31-07-2012
DOI: 10.1021/CM301278A
Controlling Oxygen Defect Formation and Its Effect on Reversible Symmetry Lowering and Disorder-to-Order Phase Transformations in Nonstoichiometric Ternary Uranium Oxides
Publisher: American Chemical Society (ACS)
Date: 09-04-2019
DOI: 10.1021/ACS.INORGCHEM.9B00406
Abstract: In situ synchrotron powder X-ray diffraction measurements have demonstrated that the isostructural AUO
Degenerate ground state in the classical pyrochlore antiferromagnetNa 3
Publisher: American Physical Society (APS)
Date: 18-10-2018
The crystal structure and vibrational spectroscopy of jarosite and alunite minerals
Publisher: Mineralogical Society of America
Date: 10-2012
DOI: 10.2138/AM.2013.4486
A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3TA10210F
The ferroelectric phase of CdTiO3: A powder neutron diffraction study
Publisher: Elsevier BV
Date: 11-2011
Structural and magnetic studies of A site doped LaRh1-xCu xO3(A=Ca2+, Sr2+, Pb2+ and Bi3+)
Publisher: Elsevier BV
Date: 05-2013
Structural relationships among LiNaMg[PO4]F and Na2M[PO4]F (M = Mn–Ni, and Mg), and the magnetic structure of LiNaNi[PO4]F
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C3DT52587B
Abstract: Both structures of LiNaMg[PO 4 ]F and LiNaNi[PO 4 ]F are isostructural and the magnetic structure of LiNaNi[PO 4 ]F can be described as AFM coupling of FM quasi-layers of zigzag edge sharing octahedral chains.
YCa3(CrO)(3)(BO3)(4): A Cr3+ Kagome Lattice Compound Showing No Magnetic Order down to 2 K
Publisher: American Chemical Society (ACS)
Date: 13-07-2016
DOI: 10.1021/ACS.INORGCHEM.6B00923
Abstract: We report a new gaudefroyite-type compound YCa3(CrO)3(BO3)4, in which Cr(3+) ions (3d(3), S = 3/2) form an undistorted kagomé lattice. Using a flux agent, the synthesis was significantly accelerated with the typical calcining time reduced from more than 2 weeks to 2 d. The structure of YCa3(CrO)3(BO3)4 was determined by combined Rietveld refinements against X-ray and neutron diffraction data. Symmetry distortion refinement starting from a disordered YCa3(MnO)3(BO3)4 model was applied to avoid overparameterization. There are two ordering models, namely, K2-1 and K2-2, with the space groups P63 (No. 173) and P3̅ (No. 147), respectively, that differ in the [BO3] ordering between different channels (in-phase or out-of-phase). Both models give similarly good fits to the diffraction data. YCa3(CrO)3(BO3)4 is an insulator with the major band gap at Eg = 1.65 eV and a second transition at 1.78 eV. Magnetically, YCa3(CrO)3(BO3)4 is dominated by anti-ferromagnetic exchange along edge-sharing CrO6 octahedral chains perpendicular to the kagomé planes, with Θ ≈ -120 K and μeff ≈ 3.92 μB. The compound shows no spin ordering or freezing down to at least 2 K.
Oxyhydrides of (Ca,Sr,Ba)TiO3 Perovskite Solid Solutions
Publisher: American Chemical Society (ACS)
Date: 19-10-2012
DOI: 10.1021/IC300859N
Abstract: The oxyhydride solid solutions (Ca,Sr)TiO(3-x)H(x) and (Sr,Ba)TiO(3-x)H(x) have been prepared by reducing the corresponding ATiO(3) oxides with calcium hydride. Under the reaction conditions examined, a hydride content of x = 0.1-0.3 was obtained for all compositions. Compared to our previous result with BaTiO(3-x)H(x), the larger particle size in this study (20-30 μm vs 170 nm) resulted in a somewhat lower hydride amount despite prolonged reaction times. We examined changes in cell volume, octahedral tilt angle, and site occupancy of different anion sites after conversion to oxyhydrides it appears that these oxyhydrides fit the geometrical descriptions typical for regular ABO(3) perovskites quite well. The hydrogen release temperature, previously shown to be indicative of the hydride exchange temperature, however, does not scale linearly with the A-site composition, indicating a potential effect of chemical randomness.
High-pressure structural behavior and equation of state of NaZnF3
Publisher: Elsevier BV
Date: 06-2009
Retention of two-band superconductivity in highly carbon-doped MgB2
Publisher: American Physical Society (APS)
Date: 29-08-2003
A fast-cooling sample-positioning probe for low-temperature neutron scattering experiments
Publisher: International Union of Crystallography (IUCr)
Date: 02-2020
DOI: 10.1107/S1600576719016704
Abstract: Top-loading exchange gas cryostats have for a long time been a widely used s le environment device for a variety of neutron scattering experiments. In particular, they allow for simpler and faster changes of s les mounted on s le-positioning probes than is possible with bottom-loading cryostats under vacuum. Here, a new design for s le probes using composite materials is investigated, which significantly decreases the time required to cool a newly installed s le in two different types of closed-cycle exchange gas cryostat.
New insights into BaTi1–x Sn x O3 (0 ≤ x ≤ 0.20) phase diagram from neutron diffraction d
Publisher: International Union of Crystallography (IUCr)
Date: 29-09-2016
DOI: 10.1107/S1600576716013157
Abstract: Neutron powder diffraction (NPD) was employed to further investigate the BaTi 1− x Sn x O 3 (BTS) system previously studied by X-ray diffraction. The room-temperature phase compositions and crystal structures of BTS s les with x = 0, 0.025, 0.05, 0.07, 0.10, 0.12, 0.15 and 0.20 were refined by the Rietveld method using NPD data. It is well known that barium titanate powder ( x = 0) crystallizes in the tetragonal P 4 mm space group. The crystal structures of the s les with 0.025 ≤ x ≤ 0.07 were refined as mixtures of P 4 mm and Amm 2 phases those with x = 0.1 and 0.12 show the coexistence of rhombohedral R 3 m and cubic phases, while the s les with x = 0.15 and 0.20 crystallize in a single cubic Pm{\\overline 3}m phase. Temperature-dependent NPD was used to characterize the BaTi 0.95 Sn 0.05 O 3 s le at 273, 333 and 373 K, and it was found to form single-phase Amm 2, P 4 mm and Pm{\\overline 3}m structures at these respective temperatures. The NPD results are in agreement with data obtained by differential scanning calorimetry and dielectric permittivity measurements, which show a paraelectric–ferroelectric transition (associated with structural transition) from Pm{\\overline 3}m to P 4 mm at about 353 K followed by a P 4 mm to Amm 2 phase transition at about 303 K.
Wombat and Echidna: The Powder Diffractometers
Publisher: Informa UK Limited
Date: 23-10-2009
Dual-ion intercalation to enable high-capacity VOPO4 cathodes for Na-ion batteries
Publisher: Elsevier BV
Date: 2021
Crystal structure of the sodium cobaltate deuterate superconductor NaxCoO2·4xD2O (Formula presented)
Publisher: American Physical Society (APS)
Date: 29-12-2003
Reversible Electrochemical Lithium Cycling in a Vanadium(IV)- and Niobium(V)-Based Wadsley–Roth Phase
Publisher: American Chemical Society (ACS)
Date: 18-04-2023
Temperature and composition dependent structural investigation of the defect perovskite series Sr1-xTi1-2xNb2xO3, 0 <= x <= 0.2
Publisher: Elsevier BV
Date: 09-2010
Structural changes in a commercial lithium-ion battery during electrochemical cycling: An in situ neutron diffraction study
Publisher: Elsevier BV
Date: 15-12-2010
Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings
Publisher: Elsevier BV
Date: 02-2020
Orthogonal antiferromagnetism to canted ferromagnetism in CaCo3Ti4O12 quadruple perovskite driven by underlying kagome lattices
Publisher: Springer Science and Business Media LLC
Date: 08-2022
DOI: 10.1038/S43246-022-00274-Y
Abstract: AA ′ 3 B 4 O 12 quadruple perovskites, with magnetic A ′ and non-magnetic B cations, are characterized by a wide range of complex magnetic structures. These are due to a variety of competing spin-exchange interactions up to the fourth nearest neighbours. Here, we synthesize and characterize the magnetic behaviour of the CaCo 3 Ti 4 O 12 quadruple perovskite. We find that in the absence of an external magnetic field, the system undergoes antiferromagnetic ordering at 9.3 K. This magnetic structure consists of three interpenetrating mutually orthogonal magnetic sublattices. Under an applied magnetic field, this antiferromagnetic structure evolves into a canted ferromagnetic structure. In explaining these magnetic structures, as well as the seemingly unrelated magnetic structures found in other quadruple perovskites, we suggest a crucial role played by the underlying kagome lattices in these systems. All observed magnetic structures of these materials represent indeed one of the three possible ways to reduce spin frustration in the A ′ site kagome layers. More specifically, our survey of the magnetic structures observed for quadruple perovskites AA ′ 3 B 4 O 12 reveals the following three ways to reduce spin frustration, namely to make each layer ferromagnetic, to adopt a compromise 120° spin arrangement in each layer, or to have a magnetic structure with a vanishing sum of all second nearest-neighbour spin exchanges.
Cu(II) ion directed self-assembly of a Y8/Cu6 heterometallic coordination cage via an Y(III) metalloligand
Publisher: Elsevier BV
Date: 2019
Tuneable Magnetic Phase Transitions in Layered CeMn2Ge2-xSix Compounds
Publisher: Springer Science and Business Media LLC
Date: 19-06-2015
DOI: 10.1038/SREP11288
Abstract: The structural and magnetic properties of seven CeMn 2 Ge 2-x Si x compounds with x = 0.0–2.0 have been investigated in detail. Substitution of Ge with Si leads to a monotonic decrease of both a and c along with concomitant contraction of the unit cell volume and significant modifications of the magnetic states - a crossover from ferromagnetism at room temperature for Ge-rich compounds to antiferromagnetism for Si-rich compounds. The magnetic phase diagram has been constructed over the full range of CeMn 2 Ge 2-x Si x compositions and co-existence of ferromagnetism and antiferromagnetism has been observed in CeMn 2 Ge 1.2 Si 0.8 , CeMn 2 Ge 1.0 Si 1.0 and CeMn 2 Ge 0.8 Si 1.2 with novel insight provided by high resolution neutron and X-ray synchrotron radiation studies. CeMn 2 Ge 2-x Si x compounds (x = 0, 0.4 and 0.8) exhibit moderate isothermal magnetic entropy accompanied with a second-order phase transition around room temperature. Analysis of critical behaviour in the vicinity of T C inter for CeMn 2 Ge 2 compound indicates behaviour consistent with three-dimensional Heisenberg model predictions.
Robust paramagnetism in (formula presented) (formula presented) Fe, Co, Ni, Cu) pyrochlore
Publisher: American Physical Society (APS)
Date: 27-09-2002
First observation of the reversible O3↔P2 phase transition
Publisher: Elsevier BV
Date: 06-2006
A New n = 4 Layered Ruddlesden–Popper Phase K2.5Bi2.5Ti4O13 Showing Stoichiometric Hydration
Publisher: American Chemical Society (ACS)
Date: 22-01-2016
DOI: 10.1021/ACS.INORGCHEM.5B01913
Abstract: A new bismuth-containing layered perovskite of the Ruddlesden-Popper type, K(2.5)Bi(2.5)Ti4O13, has been prepared by solid-state synthesis. It has been shown to hydrate to form stoichiometric K(2.5)Bi(2.5)Ti4O13·H2O. Diffraction data show that the structure consists of a quadruple-stacked (n = 4) perovskite layer, with potassium ions occupying the rock salt layer and its next-nearest A site. The hydrated s le was shown to remove the offset between stacked perovskite layers relative to the dehydrated s le. Computational methods show that the hydrated phase consists of intact H2O molecules in a vertical "pillared" arrangement bridging across the interlayer space. Rotations of H2O molecules about the c axis were evident in molecular dynamic calculations, which increased in rotation angle with increasing temperature. In situ diffraction data for the dehydrated phase point to a broad structural phase transition from orthorhombic to tetragonal at ∼600 °C. The relative bismuth-rich composition in the perovskite block results in a higher transition temperature compared to related perovskite structures. Water makes a significant contribution to the dielectric constant, which disappears after dehydration.
Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm(x) Yb(2-x) TiO5 series
Publisher: Elsevier BV
Date: 05-2014
P2-Na2/3Mn0.8M0.1M′0.1O2 (M = Zn, Fe and M′ = Cu, Al, Ti): A Detailed Crystal Structure Evolution Investigation
Publisher: American Chemical Society (ACS)
Date: 24-05-2021
Crystal structure and optical property of complex perovskite oxynitrides ALi0.2Nb0.8O2.8N0.2, ANa0.2Nb0.8O2.8N0.2, and AMg0.2Nb0.8O2.6N0.4 (A = Sr, Ba)
Publisher: Elsevier BV
Date: 10-2017
Magnetisation reversal in Ca2PrCr2NbO9 and Ca2PrCr2TaO9
Publisher: Elsevier BV
Date: 2019
Antiferromagnetism and Metamagnetism in ErFeCuGe4O12
Publisher: Elsevier BV
Date: 2019
LOW TEMPERATURE NEUTRON DIFFRACTION ON CONGRUENT AND NEAR STOICHIOMETRIC LiNbO3
Publisher: World Scientific Pub Co Pte Lt
Date: 27-07-2012
DOI: 10.1142/S0217984912501424
Abstract: Neutron powder diffraction has been carried out on a congruent LiNbO 3 s le containing 7 Li isotope ( C 7 LN ) and a near stoichiometric Mg doped LiNbO 3 s le ( Mg : NSLN ) in the temperature range of 4 K and 90 K. Large anisotropic displacement parameters (ADPs) of the Li ions have shown evidence of large disorder along the c-axis for both s les. The results have shown no evidence for the existence of anomalous structural behavior for both s les at low temperatures, although abnormal structural features at 55 K and 100 K for a LiNbO 3 crystal having different Li content as the s les used in the present studies have been observed by Fernandez-Ruiz et al. [Phys. Rev. B72 (2005) 184108].
Neutron diffraction study of phase transitions in perovskite-type strontium molybdate SrMoO3
Publisher: Elsevier BV
Date: 2010
Oxide ion transport in (Nd2-xZr x)Zr2O7+δ electrolytes by an interstitial mechanism
Publisher: Elsevier BV
Date: 08-2014
The novel stairs-like layered compound Co5(OH)6(H2O)2[SO3]2
Publisher: Walter de Gruyter GmbH
Date: 15-02-2017
Abstract: The new compound Co 5 (OH) 6 (H 2 O) 2 [SO 3 ] 2 was synthesized by a hydrothermal route and its crystal structure was determined from the combination of single crystal X-ray- and neutron powder-diffraction data. Co 5 (OH) 6 (H 2 O) 2 [SO 3 ] 2 crystallizes with the space group P 2 1 / c , a =7.0229(19) Å, b =5.4722(15) Å, c =15.833(4), β =106.34(1)°, V =583.9(3) Å 3 and Z =4. The crystal structure consists of a 2D-framework of cobalt octahedra sharing corners and edges and giving rise to a stairs-like layers, interconnected through O–H···O–S 4+ hydrogen bonds.
On Disrupting the Na+-Ion/Vacancy Ordering in P2-Type Sodium–Manganese–Nickel Oxide Cathodes for Na+-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 06-09-2018
Crystal and Magnetic Structures of Melilite-Type Ba2MnSi2O7
Publisher: American Chemical Society (ACS)
Date: 06-03-2019
DOI: 10.1021/ACS.INORGCHEM.8B03195
Abstract: Melilite-type Ba
Experimental Observation of Long-Range Magnetic Order in Icosahedral Quasicrystals
Publisher: American Chemical Society (ACS)
Date: 17-11-2021
DOI: 10.1021/JACS.1C09954
Synthesis, crystal structure, and magnetic properties of oxynitride perovskites SrMn0.2M0.8O2.6N0.4(M = Nb, Ta)
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0DT00907E
Abstract: Oxynitride perovskites with octahedral Mn 2+ display a paramagnetic behavior and an unusual lattice distortion.
Magnetic properties and magnetocaloric effect of NdMn2−xTixSi2compounds
Publisher: IOP Publishing
Date: 16-10-2013
Superior Rate Capability and Cycling Stability in Partially Cation-Disordered Co-Free Li-Rich Layered Materials Enabled by an Initial Activation Process
Publisher: American Chemical Society (ACS)
Date: 22-06-2021
Structure-Property Relations inxBaTiO3-(1−x)La(Mg1/2Ti1/2)O3Solid Solutions
Publisher: Wiley
Date: 04-2004
Floating zone crystal growth, structure, and properties of a cubic Li5.5La3Nb1.5Zr0.5O12 garnet-type lithium-ion conductor
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3TA04606K
YCa3(VO)3(BO3)4: A Kagomé Compound Based on Vanadium(III) with a Highly Frustrated Ground State
Publisher: American Chemical Society (ACS)
Date: 31-01-2011
DOI: 10.1021/CM1034003
Growth of LiCoO2 Single Crystals by the TSFZ Method
Publisher: American Chemical Society (ACS)
Date: 08-11-2019
Zig-zag magnetic ordering in honeycomb-layered Na3Co2SbO6
Publisher: Elsevier BV
Date: 11-2016
Synthesis, structure, electrical properties and Na+ migration pathways of Na2CoP1.5As0.5O7
Publisher: Elsevier BV
Date: 05-2020
Synthesis-Controlled Polymorphism and Magnetic and Electrochemical Properties of Li3Co2SbO6
Publisher: American Chemical Society (ACS)
Date: 04-10-2019
DOI: 10.1021/ACS.INORGCHEM.9B01708
Abstract: Li
P2-Na0.6[Cr0.6Ti0.4]O2 cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries
Publisher: Springer Science and Business Media LLC
Date: 24-04-2015
DOI: 10.1038/NCOMMS7954
Abstract: Most P2-type layered oxides exhibit Na + /vacancy-ordered superstructures because of strong Na + –Na + interaction in the alkali metal layer and charge ordering in the transition metal layer. These superstructures evidenced by voltage plateaus in the electrochemical curves limit the Na + ion transport kinetics and cycle performance in rechargeable batteries. Here we show that such Na + /vacancy ordering can be avoided by choosing the transition metal ions with similar ionic radii and different redox potentials, for ex le, Cr 3+ and Ti 4+ . The designed P2-Na 0.6 [Cr 0.6 Ti 0.4 ]O 2 is completely Na + /vacancy-disordered at any sodium content and displays excellent rate capability and long cycle life. A symmetric sodium-ion battery using the same P2-Na 0.6 [Cr 0.6 Ti 0.4 ]O 2 electrode delivers 75% of the initial capacity at 12C rate. Our contribution demonstrates that the approach of preventing Na + /vacancy ordering by breaking charge ordering in the transition metal layer opens a simple way to design disordered electrode materials with high power density and long cycle life.
Nanoengineered High-Performance Hexaferrite Magnets by Morphology-Induced Alignment of Tailored Nanoplatelets
Publisher: American Chemical Society (ACS)
Date: 15-11-2018
Corrigendum to “Subsolidus phase relations in Na2O–CuO–Sb2O system and crystal structure of new sodium copper antimonate Na3Cu2SbO6” [J. Solid State Chem. 178 (2005) 1165–1170]
Publisher: Elsevier BV
Date: 04-2006
The structural behavior of electrochemically delithiated LixNi0.8Co0.15Al0.05O2 (x<1) battery cathodes
Publisher: Elsevier BV
Date: 04-2023
Structural studies of the disorder and phase transitions in the double perovskite Sr2YTaO6
Publisher: Elsevier BV
Date: 08-2010
Large magnetoresistance and charge transfer between the conduction and magnetic electrons in layered oxyselenide BiOCu0.96Se
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3DT52245H
Abstract: The electrical and magnetic properties of slightly Cu-deficient BiOCu(0.96)Se have been investigated using neutron and X-ray diffraction, ac magnetic susceptibility, magnetization and electric resistivity measurements. The layered BiOCu(0.96)Se crystallizes into a tetragonal lattice with a P4/nmm symmetry. Thermal profiles of the electrical resistivity reveal a semiconductor type behavior, but depart from its course at low temperatures when antiferromagnetic coupling becomes thermally loosened at 140 K. Positive magnetoresistances are obtained at all temperatures studied. With an applied magnetic field of 0.5 kOe, the magnetoresistance reaches 235% at 2 K. It decreases with increasing temperature, but stabilizes to 70% above 60 K. Both ferromagnetic and antiferromagnetic coupling are detected between the Cu spins in the SeCu4 pyramidal blocks, which results in a non-collinear spin arrangement at low temperatures. The antiferromagnetic component becomes disordered above T(N) = 140 K, whereas the ferromagnetic moment persists up to T(C) = 300 K. Interlayer charge transfer between the conduction and magnetic electrons gives rise to an anomaly in the magnetic order parameter.
Cabbage and fermented vegetables: From death rate heterogeneity in countries to candidates for mitigation strategies of severe COVID‐19
Publisher: Wiley
Date: 15-09-2020
DOI: 10.1111/ALL.14549
Multi‐Layer Feature Selection Incorporating Weighted Score‐Based Expert Knowledge toward Modeling Materials with Targeted Properties
Publisher: Wiley
Date: 15-01-2020
Magnetic state selected by magnetic dipole interaction in the kagome antiferromagnet
NaBa
Publisher:
American Physical Society (APS)
Date:
12-02-2018
Publisher: American Physical Society (APS)
Date: 12-02-2018
Structure and conductivity of Nd6MoO12-based potential electron–proton conductors under dry and wet redox conditions
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8QI01142G
Abstract: Based on rhombohedral structure ( R 3̄) complex Nd 10 Mo 2 O 21 compound has proton conductivity ∼8 × 10 −4 S cm −1 at 600 °C.
Formation of transition metal boride and carbide perovskites related to superconducting MgCNi3
Publisher: Elsevier BV
Date: 04-2004
t‐Na2(VO)P2O7: A 3.8 V Pyrophosphate Insertion Material for Sodium‐Ion Batteries
Publisher: Wiley
Date: 23-07-2014
A multi-technique investigation of the incuse coinage of Magna Graecia
Publisher: Elsevier BV
Date: 08-2018
Magnetic phase transitions in Pr1-xLuxMn 2Ge2 compounds
Publisher: IOP Publishing
Date: 25-02-2009
DOI: 10.1088/0953-8984/21/12/124217
Abstract: The effects of replacing Pr by Lu on the magnetic behaviour and structures of Pr(1-x)Lu(x)Mn(2)Ge(2) (x = 0.2,x = 0.4) have been investigated using x-ray diffraction, Mössbauer spectroscopy, magnetization and neutron diffraction measurements. The substitution of Lu for Pr leads to a decrease in the lattice constants a, c and the unit cell volume V at room temperature with this contraction of the unit cell resulting in modifications of the Pr(1-x)Lu(x)Mn(2)Ge(2) magnetic structures. Four and five magnetic phase transitions-linked primarily with temperature driven changes in the intralayer Mn-Mn separation distances-have been detected within the temperature range 4.5-550 K for Pr(0.8)Lu(0.2)Mn(2)Ge(2) and Pr(0.6)Lu(0.4)Mn(2)Ge(2), respectively, with re-entrant ferromagnetism being detected around T(C)(Pr)∼31 K for Pr(0.6)Lu(0.4)Mn(2)Ge(2). It was found that T(C)(inter) and T(C)(Pr) increase with increasing applied field while T(N)(inter) decreases for Pr(0.6)Lu(0.4)Mn(2)Ge(2), indicating that the canted antiferromagnetic AFmc region contracts with increasing field. The Debye temperatures for Pr(1-x)Lu(x)Mn(2)Ge(2) with x = 0.2 and 0.4 were evaluated as θ(D) = 320 ± 40 K and θ(D) = 400 ± 20 K respectively from the temperature dependence of the average isomer shift. The magnetic structures of both compounds have been determined by means of neutron diffraction measurements over the temperature range 3-300 K with formation of the Fmi magnetic state below T(c/c) = 192 K for Pr(0.8)Lu(0.2)Mn(2)Ge(2) and the occurrence of re-entrant ferromagnetism below T(C)(Pr) = 31 K for Pr(0.6)Lu(0.4)Mn(2)Ge(2) being confirmed.
Expanded Chemistry and Proton Conductivity in Vanadium-Substituted Variants of γ-Ba4Nb2O9
Publisher: American Chemical Society (ACS)
Date: 09-09-2021
Multi-scale structural analysis of the A-site and oxygen deficient perovskite Sr11Mo4O23
Publisher: Royal Society of Chemistry (RSC)
Date: 2009
DOI: 10.1039/C7DT02087B
Abstract: The crystal structure of Sr 11 Mo 4 O 23 and the local correlations between the disordered sites are examined.
Effect of Long- and Short-Range Disorder on the Oxygen Ionic Conductivity of Tm2(Ti2–xTmx)O7–x/2 “Stuffed” Pyrochlores
Publisher: American Chemical Society (ACS)
Date: 10-03-2021
Re-investigation of the structure and crystal chemistry of the Bi2O3–W2O6 `type (Ib)' solid solution using single-crystal neutron and synchrotron X-ray diff
Publisher: International Union of Crystallography (IUCr)
Date: 26-02-2010
DOI: 10.1107/S0108768110001874
Abstract: Single crystals of composition Bi 35.66 W 4.34 O 66.51 (or Bi 8.2 WO 15.3 , bismuth tungsten oxide), within the type (Ib) solid-solution region of the Bi 2 O 3 –WO 3 system, were synthesized using the floating-zone furnace method. Synchrotron X-ray and neutron single-crystal diffraction data were used to confirm the previously tentative assignment of the room-temperature space group as I 4 1 . Fourier analysis of the combined X-ray and neutron datasets was used to elucidate and refine fully the cation and anion arrays for the first time. The mixed cation site M 1 is shown to be coordinated by eight O atoms in an irregular cube when M = Bi, and by six O atoms in an octahedron when M = W. The resulting disorder in the average structure around M 1 is discussed in the context of experimentally observed oxide-ion conductivity.
Consolidating the grain boundary of the garnet electrolyte LLZTO with Li3BO3 for high-performance LiNi0.8Co0.1Mn0.1O2/LiFePO4 hybrid solid batteries (vol 7, pg 20633, 2019)
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA90204J
Abstract: Correction for ‘Consolidating the grain boundary of the garnet electrolyte LLZTO with Li 3 BO 3 for high-performance LiNi 0.8 Co 0.1 Mn 0.1 O 2 /LiFePO 4 hybrid solid batteries’ by Huilin Xie et al. , J. Mater. Chem. A , 2019, DOI: 10.1039/c9ta03263k.
Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites
Publisher: American Chemical Society (ACS)
Date: 26-09-2022
DOI: 10.1021/ACS.INORGCHEM.2C02171
Abstract: The structures and magnetic properties of the Os
Substitution of y for Pr in PrMn2 Ge2 -The magnetism of Pr0.8 Y0.2 Mn2 Ge2
Publisher: AIP Publishing
Date: 08-04-2013
DOI: 10.1063/1.4798622
Abstract: Pr0.8Y0.2Mn2Ge2 is found to exhibit four magnetic transitions on decreasing the temperature from the paramagnetic region: (i) paramagnetism to intralayer antiferromagnetism (AFl) at TNintra (ii) AFl to canted ferromagnetism (Fmc) at TCinter (iii) Fmc to conical magnetic ordering of the Mn sublattice (Fmi) at Tcc and (iv) Fmi(Mn) to Fmi(Mn) + F(Pr) at TCPr. These changes in magnetic structure are discussed in terms of changes in the Mn-Mn separation distances caused by the unit cell contraction and by electronic effects due to replacement of 20% of Pr with Y.
Neutron Laue diffraction study of the complex low-temperature magnetic behaviour of brownmillerite-type Ca2Fe2O5
Publisher: International Union of Crystallography (IUCr)
Date: 30-01-2015
DOI: 10.1107/S1600576714027976
Abstract: The atomic and magnetic structure of brownmillerite Ca 2 Fe 2 O 5 has been refined against single-crystal neutron Laue diffraction data collected at 300, 100 and 10 K under zero-field and low-magnetic field (35 Oe = 35 × 10 3 /4π A m −1 ) conditions. Ca 2 Fe 2 O 5 is a canted G-type antiferromagnet with Pcm ′ n ′ symmetry, the magnetic moments on Fe being directed approximately along the crystallographic c axis at room temperature. The refinement results show clearly that this magnetic structure persists down to T = 10 K, despite a previous suggestion that an anomalous magnetic susceptibility enhancement observed in Ca 2 Fe 2 O 5 single crystals between 40 and 140 K might signify a reorientation of the antiferromagnetic easy axis from c to a below 40 K. Alternative explanations for this susceptibility anomaly are considered in terms of the evidence for partial or short-range loss of order in the anomalous regime, possibly due to the presence of multiple competing sublattice interactions.
Complex magnetic properties associated with competing local and itinerant magnetism in $${\text {Pr}}_2 {\text {Co}}_{0.86} {\text {Si}}_{2.88}$$
Publisher: Springer Science and Business Media LLC
Date: 24-06-2021
DOI: 10.1038/S41598-021-90751-0
Abstract: Ternary intermetallic compound $${\\text {Pr}}_2 {\\text {Co}}_{0.86} {\\text {Si}}_{2.88}$$ Pr 2 Co 0.86 Si 2.88 has been synthesized in single phase and characterized by x-ray diffraction, scanning electron microscopy with energy dispersive x-ray spectroscopy (SEM-EDX) analysis, magnetization, heat capacity, neutron diffraction and muon spin rotation/relaxation ( $$\\mu$$ μ SR) measurements. The polycrystalline compound was synthesized in single phase by introducing necessary vacancies in Co/Si sites. Magnetic, heat capacity, and zero-field neutron diffraction studies reveal that the system undergoes magnetic transition below $$\\sim$$ ∼ 4 K. Neutron diffraction measurement further reveals that the magnetic ordering is antiferromagnetic in nature with an weak ordered moment. The high temperature magnetic phase has been attributed to glassy in nature consisting of ferromagnetic clusters of itinerant (3 d ) Co moments as evident by the development of internal field in zero-field $$\\mu$$ μ SR below 50 K. The density-functional theory (DFT) calculations suggest that the low temperature magnetic transition is associated with antiferromagnetic coupling between Pr 4 f and Co 3 d spins. Pr moments show spin fluctuation along with unconventional orbital moment quenching due to crystal field. The evolution of the symmetry and the crystalline electric field environment of Pr-ions are also studied and compared theoretically between the elemental Pr and when it is coupled with other elements such as Co. The localized moment of Pr 4 f and itinerant moment of Co 3 d compete with each other below $$\\sim$$ ∼ 20 K resulting in an unusual temperature dependence of magnetic coercivity in the system.
Preparation and thermoelectric properties of AgPb SbSe+2 materials
Publisher: Elsevier BV
Date: 06-2008
Ion exchange reactions of NaSbO3 and morphotropic series MSbO3
Publisher: Elsevier BV
Date: 12-2006
A highly efficient and informative method to identify ion transport networks in fast ion conductors
Publisher: Elsevier BV
Date: 2021
Experimental and computational study of the magnetic properties of ZrMn2−xCoxGe4O12
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT00975E
Abstract: Polycrystalline s les in the solid solution ZrMn 2−x Co x Ge 4 O 12 ( x = 0.0, 0.5, 1.0, 1.5 and 2.0) have been prepared using the ceramic method and characterised by a combination of magnetometry, X-ray diffraction and neutron diffraction.
Sillen–Aurivillius Intergrowth Phases as Templates for Naturally Layered Multiferroics
Publisher: American Chemical Society (ACS)
Date: 10-10-2012
DOI: 10.1021/CM302342V
Incommensurate Magnetic Structure in the Cubic Noncentrosymmetric Ternary Compound Pr5Ru3Al2
Publisher: Physical Society of Japan
Date: 15-07-2016
High temperature neutron diffraction studies of PrInO3and the measures of perovskite structure distortion
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4DT03881A
Abstract: The A 3+ M 3+ O 3 perovskites with ions in the fixed oxidation state exhibit slower reduction of structural distortion and the tolerance factor with temperature than the A 2+ M 4+ O 3 .
Magnetic Properties of CeMn
Publisher: American Chemical Society (ACS)
Date: 15-02-2017
DOI: 10.1021/ACS.INORGCHEM.6B02905
Abstract: Polycrystalline s les, prepared by a solid-state route, of compositions in the solid solution CeMn
An O3‐type Oxide with Low Sodium Content as the Phase‐Transition‐Free Anode for Sodium‐Ion Batteries
Publisher: Wiley
Date: 14-05-2018
Abstract: Layered transition metal oxides Na
On the numerical corrections of time-of-flight neutron powder diffraction data
Publisher: International Union of Crystallography (IUCr)
Date: 13-07-2007
DOI: 10.1107/S0021889807030014
Abstract: Time-of-flight neutron powder diffraction data for NIST Standard Reference Materials have been used to study the adequacy of the peak profile model obtained from a convolution of back-to-back exponentials with a pseudo-Voigt function that is widely used in Rietveld refinement. It is shown that, while the empirical models for d -spacing (wavelength) dependence of Gaussian and Lorentzian components of the pseudo-Voigt function and rise exponent are satisfactory, the behavior of the decay exponent and peak positions demonstrate significant deviations, which can be corrected by numerical methods. The practical side of this process as implemented in GSAS and FULLPROF and the effect of the corrections on the Rietveld analysis results are discussed.
Alkali Metal-Modified P2 NaxMnO2: Crystal Structure and Application in Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 18-08-2020
Synthesis, electrochemistry and transition metal-doping of monoclinic Li4Ti5O12 and Na4Ti5O12
Publisher: Elsevier BV
Date: 10-2020
Crystal Chemistry of NaSICONs: Ideal Framework, Distortion, and Connection to Properties
Publisher: American Chemical Society (ACS)
Date: 24-09-2021
Crystal structure and ionic conductivity of the new cobalt polyphosphate NaCo(PO3)3
Publisher: Elsevier BV
Date: 02-2016
Inside Back Cover: “114”‐Type Nitrides LnAl(Si4−xAlx)N7Oδ with Unusual [AlN6] Octahedral Coordination (Angew. Chem. Int. Ed. 14/2017)
Publisher: Wiley
Date: 06-03-2017
Unravelling the Nature of the Intrinsic Complex Structure of Binary‐Phase Na‐Layered Oxides
Publisher: Wiley
Date: 06-06-2022
Abstract: The layered sodium transition metal oxide, NaTMO 2 (TM = transition metal), with a binary or ternary phases has displayed outstanding electrochemical performance as a new class of strategy cathode materials for sodium‐ion batteries (SIBs). Herein, an in‐depth phase analysis of developed Na 1− x TMO 2 cathode materials, Na 0.76 Ni 0.20 Fe 0.40 Mn 0.40 O 2 with P2‐ and O3‐type phases (NFMO‐P2/O3) is offered. Structural visualization on an atomic scale is also provided and the following findings are unveiled: i) the existence of a mixed‐phase intergrowth layer distribution and unequal distribution of P2 and O3 phases along two different crystal plane indices and ii) a complete reversible charge/discharge process for the initial two cycles that displays a simple phase transformation, which is unprecedented. Moreover, first‐principles calculations support the evidence of the formation of a binary NFMO‐P2/O3 compound, over the proposed hypothetical monophasic structures (O3, P3, O′3, and P2 phases). As a result, the synergetic effect of the simultaneous existence of P‐ and O‐type phases with their unique structures allows an extraordinary level of capacity retention in a wide range of voltage (1.5–4.5 V). It is believed that the insightful understanding of the proposed materials can introduce new perspectives for the development of high‐voltage cathode materials for SIBs.
From Ce(OH)3 to Nanoscaled CeO2: Identification and Crystal Structure of a Cerium Oxyhydroxide Intermediate Phase
Publisher: American Chemical Society (ACS)
Date: 21-06-2023
Structural Disorder and Classical Spin-Glass Behaviour in Ba3Fe2SbO9
Publisher: CSIRO Publishing
Date: 2014
DOI: 10.1071/CH14389
Abstract: A new 6H-type perovskite Ba3Fe2SbO9 has been synthesised for the first time. Synchrotron and neutron powder diffraction data reveal complete structural disorder between Sb and Fe in the octahedral perovskite B sites. This results in classical spin-glass behaviour, which we characterise using magnetic susceptibility, magnetisation, and heat capacity measurements, although some evidence is seen for a transition to a partially ordered spin-glass like state below 24 K. The behaviour of Ba3Fe2SbO9 is compared with that of the 6H-type perovskite Ba3Fe2WO9, which displays antiferromagnetic character below TN = 290 K before entering a glassy state below Tf = 60 K. Differences between the magnetism in these two phases are discussed in terms of the complete structural disorder between the Fe and Sb ions in the former case, versus partial disorder (limited to the distribution and local orientation of Fe–W and Fe–Fe dimer units) in the latter.
Neutron diffraction study on the magnetic structure of Fe2P-based Mn0.66Fe1.29P1−xSix melt-spun ribbons
Publisher: Elsevier BV
Date: 08-2013
Grain size and structure distortion characterization of α-MgAgSb thermoelectric material by powder diffraction*
Publisher: IOP Publishing
Date: 10-2020
Abstract: Nanostructuring, structure distortion, and/or disorder are the main manipulation techniques to reduce the lattice thermal conductivity and improve the figure of merit of thermoelectric materials. A single-phase α -MgAgSb s le, MgAg 0.97 Sb 0.99 , with high thermoelectric performance in near room temperature region was synthesized through a high-energy ball milling with a hot-pressing method. Here, we report the average grain size of 24–28 nm and the accurate structure distortion, which are characterized by high-resolution neutron diffraction and synchrotron x-ray diffraction with Rietveld refinement data analysis. Both the small grain size and the structure distortion have a contribution to the low lattice thermal conductivity in MgAg 0.97 Sb 0.99 .
Revisiting the cubic crystal structures of Sr4Nb2O9 and Sr5Nb2O10
Publisher: Elsevier BV
Date: 11-2021
Magnetic structure of fluorophosphate Na2MnPO4F sodium battery material
Publisher: Elsevier BV
Date: 04-2022
Oxide Ion and Proton Conductivity in Highly Oxygen-Deficient Cubic Perovskite SrSc0.3Zn0.2Ga0.5O2.4
Publisher: American Chemical Society (ACS)
Date: 27-04-2020
Synthesis and Structure of Oxygen Deficient Lead-Technetium Pyrochlore, the First Example of a Valence V Technetium Oxide
Publisher: Frontiers Media SA
Date: 07-2021
DOI: 10.3389/FCHEM.2021.706269
Abstract: The structure of lead-technetium pyrochlore has been refined in space group F d 3 ¯ m with a = 10.36584(2) Å using a combination of synchrotron X-ray and neutron powder diffraction data and confirmed via Electron Diffraction. The oxide is found to be oxygen deficient with a stoichiometry of Pb 2 Tc 2 O 7-d . Displacive disorder of the Pb cations is evident from the refinements, as has been observed in Bi 2 Tc 2 O 7-d . X-ray absorption spectroscopic measurements at the Tc K-edge demonstrate the valence of the Tc is greater than 4.0 as anticipated from the refined oxygen stoichiometry. Raman spectroscopy confirms the presence of disorder leading us to conclude that this pyrochlore is the first ex le of a valence V technetium oxide.
Crystal structure of rhombohedral MCd(NO2)3 [M = K, Rb, Cs, Tl] from X-ray powder diffraction data
Publisher: Elsevier BV
Date: 03-2002
Relaxor Behavior of BaBi 2 Ta 2 O 9 and BaBi 2 Nb 2 O 9 Ceramics
Publisher: Informa UK Limited
Date: 06-2003
Chemical Design of IrS2 Polymorphs to Understand the Charge/Discharge Asymmetry in Anionic Redox Systems
Publisher: American Chemical Society (ACS)
Date: 24-12-2021
Magnetic order and spin-reorientation in HoGa
Publisher: IOP Publishing
Date: 08-02-2012
Crystallographic and magnetic structures of the
V I
Publisher:
American Physical Society (APS)
Date:
12-07-2021
Publisher: American Physical Society (APS)
Date: 12-07-2021
Superconcentrated Electrolytes Widens Insertion Electrochemistry to Soluble Layered Halides
Publisher: American Chemical Society (ACS)
Date: 25-03-2021
DOI: 10.26434/CHEMRXIV.14282021
Abstract: Insertion compounds provide the fundamental basis of today’s commercialized Li-ion batteries. Throughout history, intense research has focus on the design of stellar electrodes mainly relying on layered oxides or sulfides, and leaving aside the corresponding halides because of solubility issues. This is no longer true. In this work, we show for the first time the feasibility to reversibly intercalate electrochemically Li sup + /sup into VX sub /sub compounds (X = Cl, Br, I) via the use of superconcentrated electrolytes, (5 M LiFSI in dimethyl carbonate), hence opening access to a novel family of Li sub x /sub VX sub /sub phases. Moreover, through an electrolyte engineering approach we unambiguously prove that the positive attribute of superconcentrated electrolytes against solubility of inorganic compounds is rooted in a thermodynamic rather than a kinetic effect. The mechanism and corresponding impact of our findings enrich the fundamental understanding of superconcentrated electrolytes and constitute a crucial step in the design of novel insertion compounds with tunable properties for a wide range of applications beyond Li-ion batteries.
Surface Characterization of Li-Substituted Compositionally Heterogeneous NaLi0.045Cu0.185Fe0.265Mn0.505O2 Sodium-Ion Cathode Material
Publisher: American Chemical Society (ACS)
Date: 11-04-2019
Corrosion performance of Ni-16%wt.Mo-X%wt.SiC alloys in FLiNaK molten salt
Publisher: Elsevier BV
Date: 10-2018
Thermal expansion behaviour in the oxygen deficient perovskites Sr 2BSbO5.5 (B=Ca, Sr, Ba). Competing effects of water and oxygen ordering
Publisher: Elsevier BV
Date: 09-2011
Magnetic transitions in the chiral armchair-kagome system
Mn 2
Publisher:
American Physical Society (APS)
Date:
20-01-2017
Publisher: American Physical Society (APS)
Date: 20-01-2017
Unlocking fast and reversible sodium intercalation in NASICON Na4MnV(PO4)3 by fluorine substitution
Publisher: Elsevier BV
Date: 11-2021
Cooling field tuned magnetic phase transition and exchange bias-like effect in Y0.9Pr0.1CrO3
Publisher: AIP Publishing
Date: 07-09-2015
DOI: 10.1063/1.4930302
Abstract: Cooling magnetic field dependence of magnetic phase transition has been observed in Y0.9Pr0.1CrO3. GzFx order (spin structure of PrCrO3) is dominant after zero field cooling (ZFC), whereas GxFz order (spin structure of YCrO3) is dominant after cooling under a field higher than 100 Oe. Positive/negative exchange bias-like effect, with large vertical shift and small horizontal shift, has been observed after FC/ZFC process. The vertical shift can be attributed to the frozen ordered Pr3+ and Cr3+ spins in magnetic domains, because of the strong coupling between Pr3+ and Cr3+ sublattices while the horizontal shift is a result of the pinning of spins at the interfaces. The frozen structure is generated by the field used for the measurement of the initial magnetization curve of M(H) for the ZFC cooled s le, while it is generated by the cooling field for the s le cooled under a cooling field higher than 100 Oe.
Substitution-Induced Structure Evolution and Zn2+/Ga3+ Ordering in “114” Oxides MAZn2Ga2O7 (M = Ca2+, Sr2+; <
Publisher: American Chemical Society (ACS)
Date: 08-06-2018
DOI: 10.1021/ACS.INORGCHEM.8B00845
Abstract: The "114" oxides LnBa(Co/Fe)
One-step approach for synthesis of nanosized Cu-doped zeolite A crystals using the Cu-EDTA-complex
Publisher: Elsevier BV
Date: 11-2014
Martensitic Phase Transformation and Deformation Behavior of Fe–Mn–C–Al Twinning‐Induced Plasticity Steel during High‐Pressure Torsion
Publisher: Wiley
Date: 05-02-2014
ECHIDNA: A decade of high-resolution neutron powder diffraction at OPAL
Publisher: International Union of Crystallography (IUCr)
Date: 11-2018
DOI: 10.1107/S1600576718014048
Abstract: The ECHIDNA high-resolution neutron powder diffractometer at the 20 MW OPAL research reactor in Australia produces high-quality data for a broad spectrum of crystal and magnetic structural studies. The paper presents an overview of the current status of the hardware, latest developments in data-reduction software, statistics on instrument usage and the user programme, and instrument limitations.
Spin–Orbit Coupling Controlled Ground State in the Ir(V) Perovskites A2ScIrO6 (A = Ba or Sr)
Publisher: American Chemical Society (ACS)
Date: 30-01-2017
DOI: 10.1021/ACS.INORGCHEM.6B02848
Abstract: The structural and magnetic properties of the two Ir(V) perovskites Ba
Oxygen permeability, thermal expansion and stability of SrCo0.8Fe0.2O3−δ–SrAl2O4 composites
Publisher: Elsevier BV
Date: 15-07-2007
Layered-rocksalt intergrown cathode for high-capacity zero-strain battery operation
Publisher: Springer Science and Business Media LLC
Date: 20-04-2021
DOI: 10.1038/S41467-021-22527-Z
Abstract: The dependence on lithium-ion batteries leads to a pressing demand for advanced cathode materials. We demonstrate a new concept of layered-rocksalt intergrown structure that harnesses the combined figures of merit from each phase, including high capacity of layered and rocksalt phases, good kinetics of layered oxide and structural advantage of rocksalt. Based on this concept, lithium nickel ruthenium oxide of a main layered structure ( R $$\\bar{3}$$ 3 ¯ m ) with intergrown rocksalt ( Fm $$\\bar{3}$$ 3 ¯ m ) is developed, which delivers a high capacity with good rate performance. The interwoven rocksalt structure successfully prevents the anisotropic structural change that is typical for layered oxide, enabling a nearly zero-strain operation upon high-capacity cycling. Furthermore, a design principle is successfully extrapolated and experimentally verified in a series of compositions. Here, we show the success of such layered-rocksalt intergrown structure exemplifies a new battery electrode design concept and opens up a vast space of compositions to develop high-performance intergrown cathode materials.
High Temperature Magnetic Ordering in the4 d
Publisher:
American Physical Society (APS)
Date:
07-02-2011
Publisher: American Physical Society (APS)
Date: 07-02-2011
X-ray and neutron diffraction studies of flux and hydrothermally grown nonlinear optical material KBe 2 BO 3 F 2
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2CE25828E
Crystal and Magnetic Structures of Monoclinic FeOHSO4
Publisher: American Chemical Society (ACS)
Date: 10-2021
A high-temperature performing and near-zero energy loss lead-free ceramic capacitor
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3EE01545A
Abstract: By combining a judiciously designed heterostructure with repeated roll forming processes, we have successfully realized a lead-free ceramic capacitor with excellent high-temperature performance and near-zero energy loss.
Neutron scattering study of the quasi-one-dimensional antiferromagnet
Ba 2
Publisher:
American Physical Society (APS)
Date:
07-10-2019
Publisher: American Physical Society (APS)
Date: 07-10-2019
Neutron powder diffraction study of the magnetic structure of EuZrO 3
Publisher: IOP Publishing
Date: 13-02-2014
DOI: 10.1088/0953-8984/26/9/095401
Abstract: Neutron powder diffraction experiments on the orthorhombic perovskite EuZrO₃ show it to have an antiferromagnetic G-type magnetic structure with the magnetic moments aligned parallel to the a-axis. The orthorhombic crystal structure is a consequence of cooperative rotations of the corner-sharing ZrO₆ octahedra. The crystal structure does not change significantly below the Néel temperature, ∼4.1 K, showing there to be only weak magnetoelastic coupling.
Crystallographic and magnetic properties of CaLaMnMoO6 double perovskite
Publisher: Elsevier BV
Date: 07-2006
High Proton Conduction in Ba2LuAlO5 with Highly Oxygen Deficient Layers
Publisher: Research Square Platform LLC
Date: 12-07-2022
DOI: 10.21203/RS.3.RS-1784363/V1
Abstract: Proton conductors have found erse applications such as electrolytes of solid oxide fuel cells (SOFCs), but they are required to have high ionic conductivity at low temperatures and chemical stability. Here, we report a new oxide Ba 2 LuAlO 5 , which exhibits higher proton conductivity than 10 ‒2 S cm ‒1 between 350 and 800°C, high diffusivity and high chemical stability without any chemical doping. Ba 2 LuAlO 5 is a hexagonal perovskite-related oxide with highly oxygen deficient h ' layers, which enables a large amount of water uptake x = 0.22 in Ba 2 LuAlO 5 · x H 2 O. Ab initio molecular dynamics simulations show that the water molecules dissociate into the h ' layer and that protons migrate mainly around the interface of cubic closed packed c layers. These results demonstrate that the high proton conduction allowed by the highly oxygen deficient h ' and closed packed c layers is a promising strategy for the exploration and development of high-performance proton conductors.
Hydration Mechanisms and Proton Conduction in the Mixed Ionic-Electronic Conductors Ba4 Nb2 O9 and Ba4 Ta2 O9
Publisher: American Chemical Society (ACS)
Date: 12-07-2018
Temperature and composition phase diagram in the iron-based ladder compoundsBa 1
Publisher:
American Physical Society (APS)
Date:
28-05-2015
Publisher: American Physical Society (APS)
Date: 28-05-2015
Optimizing the structure of layered cathode material for higher electrochemical performance by elucidating structural evolution during heat processing
Publisher: Elsevier BV
Date: 12-2020
Successive phase transitions and magnetization plateau in the spin-1 triangular-lattice antiferromagnet
Ba
Publisher:
American Physical Society (APS)
Date:
22-08-2019
Publisher: American Physical Society (APS)
Date: 22-08-2019
Revisiting the layered Na3Fe3(PO4)4 phosphate sodium insertion compound: structure, magnetic and electrochemical study
Publisher: IOP Publishing
Date: 18-11-2019
Abstract: Layered sodium iron phosphate phase [Na 3 Fe 3 (PO 4 ) 4 ] was synthesized by solution combustion synthesis method, marking the first attempt of solvothermal synthesis of this phase. Its crystal structure was verified by synchrotron and neutron powder diffraction. Rietveld analyses proved the phase purity and formation of monoclinic framework with C 2/ c symmetry. It undergoes an antiferromagnetic ordering ∼27 K. This combustion prepared nanoscale Na 3 Fe 3 (PO 4 ) 4 compound was found to be electrochemically active with a stepwise voltage profile involving an Fe 3+ /Fe 2+ redox activity centred at 2.43 V vs. Na/Na + . Despite various cathode optimization, only 1.8 Na + per formula unit could be reversibly inserted into the Na 3 Fe 3 (PO 4 ) 4 framework leading to capacity close to 50 mAh g −1 . This limited electrochemical activity can be rooted to (i) relatively large diffusion barrier (ca. 0.28 eV) as per Bond valence site energy (BVSE) calculations and (ii) possible structural instability during (de)sodiation reaction.
Pressure-induced intersite bi-M (M=Ru, Ir) valence transitions in hexagonal perovskites
Publisher: Wiley
Date: 24-02-2014
Abstract: Pressure-induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba(3+n)BiM(2+n)O(9+3n) (n=0,1 M=Ir,Ru). These compounds show first-order, circa 1% volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) M-M bonds contribute to the finely balanced nature of their electronic states.
Complex 5d magnetism in a novel S = 1/2 trimer system, the 12L hexagonal perovskite Ba4BiIr3O12
Publisher: American Chemical Society (ACS)
Date: 21-10-2013
DOI: 10.1021/IC4014619
Abstract: The 12L hexagonal perovskite Ba4BiIr3O12 has been synthesized for the first time and characterized using high-resolution neutron and synchrotron X-ray diffraction as well as physical properties measurements. The structure contains Ir3O12 linear face-sharing octahedral trimer units, bridged by corner-sharing BiO6 octahedra. The average electronic configurations of Ir and Bi are shown to be +4(d(5)) and +4(s(1)), respectively, the same as for the S = 1/2 dimer system Ba3BiIr2O9, which undergoes a spin-gap opening with a strong magnetoelastic effect at T* = 74 K. Anomalies in magnetic susceptibility, heat capacity, electrical resistivity, and unit cell parameters indeed reveal an analogous effect at T* ≈ 215 K in Ba4BiIr3O12. However, the transition is not accompanied by the opening of a gap in spin excitation spectrum, because antiferromagnetic coupling among S = 1/2 Ir(4+) (d(5)) cations leads to the formation of a S = 1/2 doublet within the trimers, vs S = 0 singlets within dimers. The change in magnetic state of the trimers at T* leads to a structural distortion, the energy of which is overcompensated for by the formation of S = 1/2 doublets. Extending this insight to the dimer system Ba3BiIr2O9 sheds new light on the more pronounced low-temperature anomalies observed for that compound.
Synthesis and structural studies of the transition-metal-doped Rh perovskites LaMn0.5Rh0.5O3 LaCu 0.5Rh0.5O3
Publisher: American Chemical Society (ACS)
Date: 12-02-2010
DOI: 10.1021/CM902718R
In situ characterisation of nanostructured multiphase thermoelectric materials at elevated temperatures
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CP05232K
Abstract: Multiphase thermoelectric materials exhibit higher efficiencies than their single-phase counterparts. Here, we performed in situ high temperature structural characterisations and shown a strong chemical interaction between secondary phases and matrices at elevated temperatures.
Synthesis and characterisation of new tripodal lanthanide complexes and investigation of their optical and magnetic properties
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT02556D
Abstract: The neutral complexes of type [EuL], [GdL] and [DyL] incorporating a heptadentate tripodal ligand were synthesized and their optical and magnetic properties have been investigated.
Crystal chemistry and ion‐irradiation resistance of Ln2ZrO5 compounds with Ln = Sm, Eu, Gd, and Tb
Publisher: Wiley
Date: 05-01-2022
DOI: 10.1111/JACE.18294
Abstract: The previously unattained fabrication of single phase Ln 2 ZrO 5 ( Ln = Sm, Eu, Gd, and Tb) compounds via relatively low sintering temperature (1400°C) is achieved in this study using a coprecipitation method. The crystal structures have been investigated by neutron, synchrotron X‐ray powder diffraction, and electron diffraction techniques. While the general long‐range structure may be well described by the defect‐fluorite type structure with Fm m symmetry, electron diffraction has highlighted a complex underlying modulated structure that varies between each compound. These compounds have been tested for ion‐irradiation response using in situ 1 MeV krypton ions and transmission electron microscopy characterization. None of the compounds undergo a crystalline to amorphous transition, even holding at 50 K. Both the underlying fluorite and modulated superstructures are little affected by the irradiation. However, some atomic rearrangements are observed in the postirradiated electron diffraction patterns for the Sm 2 ZrO 5 specimen.
Magnetic structures of R2Fe2Si2 C intermetallic compounds: Evolution to Er2Fe2Si2 C and Tm2Fe2Si2 C
Publisher: American Physical Society (APS)
Date: 20-05-2019
Coupled Cation–Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State Electrolytes
Publisher: American Chemical Society (ACS)
Date: 08-11-2019
DOI: 10.1021/JACS.9B09343
Abstract: Single-ion conducting solid electrolytes are gaining tremendous attention as essential materials for solid-state batteries, but a comprehensive understanding of the factors that dictate high ion mobility remains elusive. Here, for the first time, we use a combination of the Maximum Entropy Method analysis of room-temperature neutron powder diffraction data, ab initio molecular dynamics, and joint-time correlation analysis to demonstrate that the dynamic response of the anion framework plays a significant role in the new class of fast ion conductors, Na
Magnetic structures of βI-Li2CoSiO4 and γ0-Li2MnSiO4: Crystal structure type vs. magnetic topology
Publisher: Elsevier BV
Date: 08-2014
Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality
Publisher: Elsevier BV
Date: 09-2021
High-Throughput Computational Screening of Li-Containing Fluorides for Battery Cathode Coatings
Publisher: American Chemical Society (ACS)
Date: 16-12-2019
Synthesis and crystal structures of two polymorphs of Li4–2Mg1+TeO6
Publisher: Elsevier BV
Date: 07-2020
Antiferromagnetic exchange weakening in the TbRhIn5 intermetallic system with Y-substitution
Publisher: Elsevier BV
Date: 07-2018
Magnetic Structure and Dielectric State in the Multiferroic Ca2CoSi2O7
Publisher: Physical Society of Japan
Date: 15-06-2017
The stability of Na-doped Bi2 (NbCr)O7-x pyrochlores: The non-existence of (BiNa)(NbCr)O6
Publisher: Elsevier BV
Date: 04-2008
Effects of oxygen deficiency on the magnetic ordering of Mn in Tb0.9Na0.1MnO2.9
Publisher: IOP Publishing
Date: 19-02-2008
Nickel Metaphosphate as a Conversion Positive Electrode for Lithium‐Ion Batteries
Publisher: Wiley
Date: 24-09-2020
On the polyhedral volume ratios VA/VB in perovskites ABX3
Publisher: International Union of Crystallography (IUCr)
Date: 16-05-2007
DOI: 10.1107/S0108768107001140
Abstract: This paper presents analytical expressions for the calculation of ratios of cation coordination polyhedra volumes ( V A / V B ) for perovskites ABX 3 of the Stokes–Howard diagram directly from atomic coordinates. We show the advantages of quantifying perovskite structure distortion with polyhedral volume ratios rather than with tilting angles, and discuss why space groups with multiple crystallographically inequivalent A or B sites ( I 4/ mmm , Immm , P 4 2 / nmc etc. ) are much less common than those with a single A and B site ( I 4/ mcm , R \\bar 3 c , Pnma etc. ). Analysis of crystallographic data for approximately 1300 perovskite structures of oxides, halides and chalcogenides from the Inorganic Crystal Structure Database revealed that the most highly distorted perovskites belong to the space group Pnma and formally lower-symmetry perovskites ( I 2/ m , I 2/ a ) are less distorted geometrically. Critical values of the V A / V B ratios for the most common phase transitions Pnma ↔ I 4/ mcm and Pnma ↔ R \\bar 3 c are estimated to be ∼ 4.85 with the possible intermediate space group Imma stable in the very narrow range of V A / V B ≃ 4.8–4.9. Transitions to post-perovskite CaIrO 3 -type structures may be expected for V A / V B 3.8.
Controlling Spin Orientation and Metamagnetic Transitions in Anisotropic van der Waals Antiferromagnet CrPS4 by Hydrostatic Pressure
Publisher: Wiley
Date: 05-11-2021
Abstract: Controlling the phases of matter is a central task in condensed matter physics and materials science. In 2D magnets, manipulating spin orientation is of great significance in the context of the Mermin–Wagner theorem. Herein, a systematic study of temperature‐ and pressure‐dependent magnetic properties up to 1 GPa in van der Waals CrPS 4 is reported. Owing to the temperature‐dependent change of the magnetic anisotropy energy, the material undergoes a first‐order spin reorientation transition with magnetic moments realigning from being almost parallel with the c axis in the ac plane to the quasi‐1D chains of CrS 6 octahedra along the b axis upon heating. The spin reorientation temperature is suppressed after applying pressure, shifting the high‐temperature phase to lower temperatures with the emergence of spin‐flop transitions under magnetic fields applied along the b axis. The saturation field increases with pressure, indicating the enhancement of interlayer antiferromagnetic coupling. However, the Néel temperature is slightly reduced, which is ascribed to the suppression of intralayer ferromagnetic coupling. The work demonstrates the control of spin orientation and metamagnetic transitions in layered antiferromagnets, which may provide new perspectives for exploring 2D magnetism and related spintronic devices.
Role of Fuel on Cation Disorder in Magnesium Aluminate (MgAl2O4) Spinel Prepared by Combustion Synthesis
Publisher: Wiley
Date: 19-06-2015
DOI: 10.1111/JACE.13705
Structural and magnetic studies of the ruthenium perovskites Ba2-xSrxHoRuO6
Publisher: Elsevier BV
Date: 07-2018
Average and local ordering of Yb2(Ti2-Yb )O7-/2 ‘stuffed’ pyrochlores: The development of a robust structural model
Publisher: Elsevier BV
Date: 10-0012
Zero-field magnetic structure and metamagnetic phase transitions of the cobalt chain compound
Li 2
Publisher: American Physical Society (APS)
Date: 16-10-2023
On the Electrochemical Phase Evolution of Anti-PbO-Type CoSe in Alkali Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 26-04-2021
Synthesis and characterisation of new Bi(iii )-containing apatite-type oxide ion conductors: the influence of lone pairs
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT02871G
Abstract: New Bi-containing apatite-type germanates, characterised by X-ray and neutron diffraction, impedance spectroscopy and bond valence analysis, display high oxide ion conductivity.
Structural and spectroscopic studies of Ba2 Y1−δ UO6+x
Publisher: Elsevier BV
Date: 11-2016
Structures of 6H perovskites Ba3CaSb2O9 and Ba3SrSb2O9 determined by synchrotron X-ray diffraction, neutron powder diffraction
Publisher: International Union of Crystallography (IUCr)
Date: 14-03-2008
DOI: 10.1107/S0108768108005041
Abstract: The structures of the 6 H perovskites Ba 3 B 2+ Sb 5+ 2 O 9 , B = Ca and Sr, have been solved and refined using synchrotron X-ray and neutron powder diffraction data. Ba 3 CaSb 2 O 9 and Ba 3 SrSb 2 O 9 have monoclinic C 2/ c and triclinic P\\bar 1 space-group symmetries, respectively, while Ba 3 MgSb 2 O 9 has ideal hexagonal P 6 3 / mmc space-group symmetry. The symmetry-lowering distortions are a consequence of internal `chemical pressure' owing to the increasing effective ionic radius of the alkaline-earth cation in the perovskite B site from Mg 2+ (0.72 Å) to Ca 2+ (1.00 Å) to Sr 2+ (1.18 Å). Increasing the effective ionic radius further to Ba 2+ (1.35 Å) leads to decomposition at room temperature. The driving force behind the transition from P 6 3 / mmc to C 2/ c is the need to alleviate underbonding of Ba 2+ cations in the perovskite A site via octahedral rotations, while the transition from C 2/ c to P\\bar 1 is driven by the need to regularize the shape of the Sb 2 O 9 face-sharing octahedral dimers. Ab initio geometry-optimization calculations were used to find a triclinic starting model for Ba 3 SrSb 2 O 9 .
Identifying Chemical Factors Affecting Reaction Kinetics in Li-air Battery via ab initio Calculations and Machine Learning
Publisher: Elsevier BV
Date: 03-2021
Stripelike magnetism in a mixed-valence insulating state of the Fe-based ladder compound CsFe2
Publisher:
American Physical Society (APS)
Date:
28-06-2012
Publisher: American Physical Society (APS)
Date: 28-06-2012
Interplanar Magnetic Orders and Symmetry-Tuned Zero Thermal Expansion in Kagomé Metal (Zr,Ta)Fe2
Publisher: American Chemical Society (ACS)
Date: 31-10-2023
Observation of Nd ordering in a novel double perovskite Nd2MgRuO6 with weak exchange interaction at B-site
Publisher: Elsevier BV
Date: 03-2018
Muon Spin Relaxation and Neutron Diffraction Studies of Cluster-Glass States in Sr1−xLaxRuO3
Publisher: Physical Society of Japan
Date: 15-05-2016
Structural studies of the rhombohedral and orthorhombic monouranates: CaUO4 , α-SrUO4 , β-SrUO4 and BaUO4
Publisher: Elsevier BV
Date: 05-2016
Structural studies of the phases in Ba2LaIrO6-New light on an old problem
Publisher: Elsevier BV
Date: 11-2009
Multiple Competing Magnetic Interactions in Na4Ni7(PO4)6
Publisher: American Chemical Society (ACS)
Date: 22-07-2019
Sodium layer chiral distribution and spin structure of
Na 2 N
Publisher: American Physical Society (APS)
Date: 08-03-2017
High‐Voltage‐Driven Surface Structuring and Electrochemical Stabilization of Ni‐Rich Layered Cathode Materials for Li Rechargeable Batteries
Publisher: Wiley
Date: 04-05-2020
Spatially limited antiferromagnetic order in a cluster glass compound Tb2Ni0.90Si2.94
Publisher: Elsevier BV
Date: 05-2019
Monoclinic α-Na2FePO4F with Strong Antisite Disorder and Enhanced Na+ Diffusion
Publisher: American Chemical Society (ACS)
Date: 02-11-2020
Mapping of composition, phase transitions and properties in oxidized Ti3SiC2
Publisher: Trans Tech Publications Ltd.
Date: 11-02-2008
Crystal structure, conductivity and reversible water uptake of new layered potassium antimonates KxL(1+x)/3Sb(2−x)/3O2 (L=Ni2+, Mg2+, Co2+)
Publisher: Elsevier BV
Date: 2005
Pressure-induced amorphization of La1/3NbO3
Publisher: Elsevier BV
Date: 09-2011
Structural and magnetic studies of KOsO4, a 5d1 quantum magnet oxide
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9CP00448C
Abstract: The quantum magnet KOsO 4 has been characterized by a combination of X-ray and neutron diffraction techniques. This represents the first structural and magnetic characterization of a simple Os 7+ , S = 1/2 oxide system.
Structure and superconductivity in Zr-stabilized, nonstoichiometric molybdenum diboride
Publisher: Elsevier BV
Date: 11-2002
Observations of temperature stability of γ-zirconium hydride by high-resolution neutron powder diffraction
Publisher: Elsevier BV
Date: 03-2016
High-Performance P2-Phase Na2/3Mn0.8Fe0.1Ti0.1O2 Cathode Material for Ambient-Temperature Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 28-12-2015
Unprecedented lattice volume expansion on doping stereochemically active Pb2+ into uniaxially strained structure of CaBa1−xPbxZn2Ga2O7
Publisher: Springer Science and Business Media LLC
Date: 11-03-2020
DOI: 10.1038/S41467-020-14759-2
Abstract: Lone pair cations like Pb 2+ are extensively utilized to modify and tune physical properties, such as nonlinear optical property and ferroelectricity, of some specific structures owing to their preference to adopt a local distorted coordination environment. Here we report that the incorporation of Pb 2+ into the polar “114”-type structure of CaBaZn 2 Ga 2 O 7 leads to an unexpected cell volume expansion of CaBa 1- x Pb x Zn 2 Ga 2 O 7 (0 ≤ x ≤ 1), which is a unique structural phenomenon in solid state chemistry. Structure refinements against neutron diffraction and total scattering data and theoretical calculations demonstrate that the unusual evolution of the unit cell for CaBa 1- x Pb x Zn 2 Ga 2 O 7 is due to the combination of the high stereochemical activity of Pb 2+ with the extremely strained [Zn 2 Ga 2 O 7 ] 4− framework along the c -axis. The unprecedented cell volume expansion of the CaBa 1− x Pb x Zn 2 Ga 2 O 7 solid solution in fact is a macroscopic performance of the release of uniaxial strain along c -axis when Ba 2+ is replaced with smaller Pb 2+ .
The structural evolution of tetradymite-type Sb2Te3 in alkali ion batteries
Publisher: Elsevier BV
Date: 08-2021
Studying the effects of Zr-doping in (Bi0.5Na0.5)TiO3via diffraction and spectroscopy
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4DT02520B
Abstract: The phase transformation in the (Bi 0.5 Na 0.5 )Ti 1−x Zr x O 3 are characterized using XRD and XANES.
The mechanism of the sodiation and desodiation in Super P carbon electrode for sodium-ion battery
Publisher: Elsevier BV
Date: 02-2017
Fe Site Order and Magnetic Properties of Fe1/4NbS2
Publisher: American Chemical Society (ACS)
Date: 20-10-2023
Enhancement of the Curie temperature in NdBaCo2
Publisher:
American Physical Society (APS)
Date:
24-08-2012
Publisher: American Physical Society (APS)
Date: 24-08-2012
Structure and crystal chemistry of fluorite-related Bi38Mo7O78 from single crystal X-ray diffraction and ab initio calculations
Publisher: Elsevier BV
Date: 06-2009
Interplanar Ferromagnetism Enhanced Ultrawide Zero Thermal Expansion in Kagome Cubic Intermetallic (Zr,Nb)Fe2
Publisher: American Chemical Society (ACS)
Date: 25-07-2023
DOI: 10.1021/JACS.3C03160
Tilting and Distortion in Rutile-Related Mixed Metal Ternary Uranium Oxides: A Structural, Spectroscopic, and Theoretical Investigation
Publisher: American Chemical Society (ACS)
Date: 29-01-2021
Structural and Spectroscopic Studies of NaCuCr2(PO4)3: A Noncentrosymmetric Phosphate Belonging to the α-CrPO4-Type Compounds
Publisher: American Chemical Society (ACS)
Date: 21-05-2021
Magnetic ordering in TmGa
Publisher: IOP Publishing
Date: 03-03-2014
DOI: 10.1088/0953-8984/26/11/116002
Abstract: We have determined the magnetic structure of the intermetallic compound TmGa by high-resolution neutron powder diffraction and (169)Tm Mössbauer spectroscopy. This compound crystallizes in the orthorhombic (Cmcm) CrB-type structure and its magnetic structure is characterized by magnetic order of the Tm sublattice along the a-axis. The initial magnetic ordering occurs at 15(1) K and yields an incommensurate antiferromagnetic structure described by the propagation vector k1 = [0 0.275(2) 0]. At 12 K the dominant ferromagnetic ordering of the Tm sublattice along the a-axis develops in what appears to be a first-order transition. At 3 K the magnetic structure of TmGa is predominantly ferromagnetic but a weakened incommensurate component remains. The ferromagnetic Tm moment reaches 6.7(2) μB at 3 K and the litude of the remaining incommensurate component is 2.7(4) μB. The (169)Tm hyperfine magnetic field at 5 K is 631(1) T.
Predicting creep rupture life of Ni-based single crystal superalloys using divide-and-conquer approach based machine learning
Publisher: Elsevier BV
Date: 08-2020
Anomalous thermal expansion in orthorhombic perovskiteSrIrO 3
Publisher: American Physical Society (APS)
Date: 16-06-2014
Structural study of monoclinic Li2FeSiO4 by X-ray diffraction and Mössbauer spectroscopy
Publisher: Elsevier BV
Date: 11-2014
Identifying Migration Channels and Bottlenecks in Monoclinic NASICON‐Type Solid Electrolytes with Hierarchical Ion‐Transport Algorithms
Publisher: Wiley
Date: 07-09-2021
Abstract: Monoclinic natrium superionic conductors (NASICON Na 3 Zr 2 Si 2 PO 12 ) are well‐known Na‐ion solid electrolytes which have been studied for 40 years. However, due to the low symmetry of the crystal structure, identifying the migration channels of monoclinic NASICON accurately still remains unsolved. Here, a cross‐verified study of Na + diffusion pathways in monoclinic NASICON by integrating geometric analysis of channels and bottlenecks, bond‐valence energy landscapes analysis, and ab initio molecular dynamics simulations is presented. The diffusion limiting bottlenecks, the anisotropy of conductivity, and the time and temperature dependence of Na + distribution over the channels are characterized and strategies for improving both bulk and total conductivity of monoclinic NASICON‐type solid electrolytes are proposed. This set of hierarchical ion‐transport algorithms not only shows the efficiency and practicality in revealing the ion transport behavior in monoclinic NASICON‐type materials but also provides guidelines for optimizing their conductive properties that can be readily extended to other solid electrolytes.
Structural and magnetic studies of perovskite YCr0.5Mn0.5O3
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4DT02503B
Abstract: Neutron powder diffraction demonstrates cation disorder in YCr 0.5 Mn 0.5 O 6 in a G-type antiferromagnetic arrangement.
Structural, magnetic, and oxygen storage properties of hexagonal Dy1−xYxMnO3+δ
Publisher: Elsevier BV
Date: 09-2014
Marinite Li2Ni(SO4)2 as a New Member of the Bisulfate Family of High-Voltage Lithium Battery Cathodes
Publisher: American Chemical Society (ACS)
Date: 30-07-2021
Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method
Publisher: Elsevier BV
Date: 10-2012
Synthesis, structures and properties of transition metal doped SrIrO3
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3TA00540B
“114”‐Type Nitrides LnAl(Si4−xAlx)N7Oδ with Unusual [AlN6] Octahedral Coordination
Publisher: Wiley
Date: 28-02-2017
Abstract: Aluminum-nitrogen six-fold octahedral coordination, [AlN
Structural characterization and photoluminescence in the rare earth-free oxy-fluoride anti-perovskites Sr3−xBi2x/3AlO4F and Sr3−xBi2x/3GaO4<
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT00310B
Abstract: The oxy-fluoride anti-perovskites Sr 3−x Bi 2x/3 AlO 4 F and Sr 3−x Bi 2x/3 GaO 4 F form rare earth-free phosphors where Bi 3+ ions preferentially occupy the ten coordinate Sr(1) site.
Orthorhombic superstructures within the rare earth strontium-doped cobaltate perovskites: Ln1-x Srx CoO3- δ (Ln=Y3+, Dy3+-Yb3+; 0.750≤x≤0.875)
Publisher: Elsevier BV
Date: 08-2007
Chemically Induced Expansion of La2NiO4+δ-Based Materials
Publisher: American Chemical Society (ACS)
Date: 21-03-2007
DOI: 10.1021/CM070096X
Incommensurate and multiple-
q
Publisher:
American Physical Society (APS)
Date:
23-11-2022
Publisher: American Physical Society (APS)
Date: 23-11-2022
Extreme Biomimetics: Designing of the First Nanostructured 3D Spongin–Atacamite Composite and its Application
Publisher: Wiley
Date: 03-06-2021
Abstract: The design of new composite materials using extreme biomimetics is of crucial importance for bioinspired materials science. Further progress in research and application of these new materials is impossible without understanding the mechanisms of formation, as well as structural features at the molecular and nano‐level. It presents a challenge to obtain a holistic understanding of the mechanisms underlying the interaction of organic and inorganic phases under conditions of harsh chemical reactions for biopolymers. Yet, an understanding of these mechanisms can lead to the development of unusual—but functional—hybrid materials. In this work, a key way of designing centimeter‐scale macroporous 3D composites, using renewable marine biopolymer spongin and a model industrial solution that simulates the highly toxic copper‐containing waste generated in the production of printed circuit boards worldwide, is proposed. A new spongin–atacamite composite material is developed and its structure is confirmed using neutron diffraction, X‐ray diffraction, high‐resolution transmission electron microscopy/selected‐area electron diffraction, X‐ray photoelectron spectroscopy, near‐edge X‐ray absorption fine structure spectroscopy, and electron paramagnetic resonance spectroscopy. The formation mechanism for this material is also proposed. This study provides experimental evidence suggesting multifunctional applicability of the designed composite in the development of 3D constructed sensors, catalysts, and antibacterial filter systems.
Crystal and magnetic structure of (1 - X) BiFeO 3-x SrTiO 3 (x=0.2, 0.3, 0.4 and 0.8)
Publisher: Elsevier BV
Date: 11-2013
CAVD, towards better characterization of void space for ionic transport analysis
Publisher: Springer Science and Business Media LLC
Date: 22-05-2020
DOI: 10.1038/S41597-020-0491-X
Abstract: Geometric crystal structure analysis using three-dimensional Voronoi tessellation provides intuitive insights into the ionic transport behavior of metal-ion electrode materials or solid electrolytes by mapping the void space in a framework onto a network. The existing tools typically consider only the local voids by mapping them with Voronoi polyhedra vertices and then define the mobile ions pathways using the Voronoi edges connecting these vertices. We show that in some structures mobile ions are located on Voronoi polyhedra faces and thus cannot be located by a standard approach. To address this deficiency, we extend the method to include Voronoi faces in the constructed network. This method has been implemented in the CAVD python package. Its effectiveness is demonstrated by 99% recovery rate for the lattice sites of mobile ions in 6,955 Li-, Na-, Mg- and Al-containing ionic compounds extracted from the Inorganic Crystal Structure Database. In addition, various quantitative descriptors of the network can be used to identify and rank the materials and further used in materials databases for machine learning.
Magnetic structure of the S= 12 quasi-two-dimensional square-lattice Heisenberg antiferromagnet Sr2CuTeO6
Publisher: American Physical Society (APS)
Date: 26-02-2016
A 100-position robotic sample changer for powder diffraction with low-background vacuum chamber
Publisher: International Union of Crystallography (IUCr)
Date: 11-03-2010
DOI: 10.1107/S0021889810003614
Abstract: At the new Australian OPAL research reactor, experiments carried out at room temperature use a substantial fraction of beam time on the high-resolution powder diffractometer, Echidna. With an average data collection time of 2 h and a complicated safety interlock system to protect users, the need for a fully automated and remotely controlled system was quickly realized. This report presents a solution based on a commercial four-axis robot capable of loading s les from two 50-position s le trays, in any order, into an automatically evacuated chamber. This chamber significantly reduced background signal arising from air scattering, with the effect being especially pronounced at low and high 2θ angles. In the case of textured or inhomogeneous s les, the system may be re-configured so that the robot rotates the s le in the beam or translates it vertically through the beam.
Seeding effect on micro- and domain structure of sol–gel-derived PZT thin films
Publisher: Elsevier BV
Date: 09-2001
Spin-cycloid instability as the origin of weak ferromagnetism in the disordered perovskite Bi0.8La0.2Fe0.5Mn0.5 O3
Publisher: American Physical Society (APS)
Date: 23-04-2014
Energy landscape for Li-ion diffusion in the garnet-type solid electrolyte Li6.5La3Zr1.5Nb0.5O12 (LLZO-Nb)
Publisher: Walter de Gruyter GmbH
Date: 24-05-2022
Abstract: A comprehensive understanding of the nexus of diffusion mechanisms on the atomic scale as well as structural influences on the ionic motion in solid electrolytes is key for further development of high-performing all-solid-state batteries. Therefore, current research not only focuses on the search for innovative materials, but also on the study of diffusion pathways and ion dynamics in ionic conductors. In this context, we report on the extended characterization of the ionic electrolyte Li 6.5 La 3 Zr 1.5 Nb 0.5 O 12 (LLZO-Nb). The commercially available material is analyzed by a combination of powder X-ray (either lab- or synchrotron-based) and neutron diffraction. Details of lithium disorder were obtained from high-resolution neutron diffraction data, from which the ionic transport of Li ions was determined by applying the maximum entropy method in combination with the one-particle potential formalism.
Aliovalent M Site Substitutions of [PO4]3− and [HfO4]4− for [AlO4]5− and [GaO4]5− in the Sr3
Publisher:
The Electrochemical Society
Date:
2019
DOI:
10.1149/2.0031901JSS
Publisher: The Electrochemical Society
Date: 2019
DOI: 10.1149/2.0031901JSS
Rational design of Li off-stoichiometric Ni-rich layered cathode materials for Li-ion batteries
Publisher: Elsevier BV
Date: 11-2022
Neutron scattering study of ionic diffusion in Cu-Se superionic compounds
Publisher: Elsevier BV
Date: 10-2012
Magnetic properties of Ln2CoGe4O12 and LnBCoGe4O12 (Ln = Gd, Tb, Dy, Ho, Er; B = Sc, Lu)
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7DT03649C
Abstract: Paramagnets, spin glasses and antiferromagnets are all found in a series of isostructural cobalt-containing germanates.
Stabilisation of magnetic ordering in La3Ni2-xCuxB’O9 (B’ = Sb, Ta, Nb) by the introduction of Cu2+
Publisher: Elsevier BV
Date: 08-2019
Neutron powder diffraction determination of the magnetic structure of Nd2Al
Publisher: IOP Publishing
Date: 06-07-2011
Structure and dielectric characterization of the La(Mg1/2Ti1/2)O3–Nd(Mg1/2Ti1/2)O3system
Publisher: IOP Publishing
Date: 06-06-2003
Structural Distortion and Dielectric Permittivities of KCoO2-Type Layered Nitrides Ca1–xSrxTiN2
Publisher: American Chemical Society (ACS)
Date: 03-07-2020
Phase boundary atx = 0.03
Publisher: American Physical Society (APS)
Date: 14-12-2015
Ordered vs. disordered perovskites; structural studies of Fe-doped SrIrO3 and SrRuO3
Publisher: Elsevier BV
Date: 10-2013
FFMDFPA: A FAIRification Framework for Materials Data with No-Code Flexible Semi-Structured Parser and Application Programming Interfaces
Publisher: American Chemical Society (ACS)
Date: 07-08-2023
Feature selection method reducing correlations among features by embedding domain knowledge
Publisher: Elsevier BV
Date: 10-2022
Mechanosynthesis of nanocrystalline MgFe2O4—neutron diffraction and Mössbauer spectroscopy
Publisher: Springer Science and Business Media LLC
Date: 06-2010
3 d
Publisher:
American Physical Society (APS)
Date:
21-11-2016
Publisher: American Physical Society (APS)
Date: 21-11-2016
Characterization of thermally stable diamond composite material
Publisher: Trans Tech Publications, Ltd.
Date: 02-2014
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.777.165
Abstract: Diamond composite materials are being used increasingly in cutting tools for both the mining and manufacturing industries. Except for the low pressure CVD and SPS methods, most SiC based diamond composites are produced under high pressure and high temperature (HPHT). The dominant binder phase is SiC and these composites are classed as thermally stable and are referred to as TSDC (thermally stable diamond composite). TSDC composites are produced by reactive sintering either within the diamond stability field, ~1500°C and ~5.5 GPa, or in the graphite phase field at ~1550°C and ~2 - 3.5 GPa as originally patented by Ringwood. Unlike the traditional polycrystalline diamond composite (PCD) that use Co as the binder phase and operate under restricted temperature conditions, usually less the 800°C, TSDC is Co-free allowing the operational temperature range for TSDC to be extended substantially. Extensive experimental research has been conducted at the CSIRO (Commonwealth Scientific & Industrial Research Organization) Rock Cutting Laboratory to assess the quality of TSDC products through a series of in-house tests that have been developed (abrasive wear test, compressive and shear testing) to facilitate their use in the mining industry. The focus is to prevent TSDC from premature failures in drilling and cutting operations. Since the wear resistance and performance in general, of TSDC cutting elements are strongly dependent on the phase composition, phase distribution (microstructures) and phase interaction (microstresses), detailed studies of TSDC have been undertaken using optical, SEM (with EDS and CL), Raman microscopy and radiographic imaging of macro defects as well as x-ray and neutron diffraction. Residual stress measurements were made using the neutron diffractometer Kowari at OPAL research reactor in the diamond and SiC phases in two TSDC s les. The microstresses that developed in these phases as a result of quenching from high sintering pressure and temperature and the mismatch of the thermo-mechanical properties of SiC matrix and diamond inclusions were evaluated. The matrix-inclusion concept has also been used to calculate stress partition in the phases of the TSDC products that can be directly comparable with the experimental data and give clearer interpretation of the experimental results.
Biphasic P2/O3-Na2/3Li0.18Mn0.8Fe0.2O2: a structural investigation
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0DT03351K
Abstract: The P2/O3 layered oxide system is thought to benefit from a synergistic enhancement, resulting from the presence of both phases, which makes it a promising cathode material for Na-ion battery applications.
LiTa2PO8: a fast lithium-ion conductor with new framework structure
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8TA09170F
Abstract: A new Li-ion conducting oxide, LiTa 2 PO 8 with a novel three-dimensional framework structure was synthesized and characterized.
Commensurate and incommensurate magnetic structure of the moderately frustrated antiferromagnet
Li
Publisher:
American Physical Society (APS)
Date:
28-10-2021
Publisher: American Physical Society (APS)
Date: 28-10-2021
Corrigendum to: High-pressure structural behavior and equation of state of NaZnF3 [Journal of Solid State Chemistry 182 (2009) 1545-1549] (DOI:10.1016/j.jssc.2009.03.031)
Publisher: Elsevier BV
Date: 10-2009
Impact of Lanthanoid Substitution on the Structural and Physical Properties of an Infinite-Layer Iron Oxide
Publisher: American Chemical Society (ACS)
Date: 11-2016
DOI: 10.1021/ACS.INORGCHEM.6B02513
Abstract: The effect of lanthanoid (Ln = Nd, Sm, Ho) substitution on the structural and physical properties of the infinite-layer iron oxide SrFeO
Fe-excess ions as electronic charge suppliers for zero thermal expansion in the normal state of Fe1.16Te0.6Se0.4
Publisher: Physical Society of Japan
Date: 15-09-2015
Investigating the order–disorder phase transition in Nd 2−x Y x Zr 2 O 7 via diffraction and spectroscopy
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3DT51420J
Abstract: The pyrochlore-defect fluorite phase transition in the mixed-metal zirconate Nd2-xYxZr2O7 (0 ≤ x ≤ 2) solid solution was investigated using synchrotron X-ray and neutron diffraction, as well as X-ray absorption spectroscopy. Diffraction analysis revealed a two-phase region between 1.0 ≤ x ≤ 1.2. In the pyrochlore phase, Zr L3-edge XANES analysis demonstrated a gradual change in the local coordination environment of the B site with increasing Y content that was consistent with an increase in disorder. Although Y L3-edge XANES analysis suggested that the Y cations remained in an ordered coordination environment in the pyrochlore phase, disorder did gradually increase once the fluorite phase formed. It was found that Y cations prefer an ordered coordination environment near the phase boundary whereas Zr cations prefer a disordered coordination environment.
Neutron scattering studies on ionic diffusion behaviors of superionic α-Cu2−δ Se
Publisher: AIP Publishing
Date: 10-10-2022
DOI: 10.1063/5.0107238
Abstract: We present studies on crystal structure and ionic diffusion behaviors of superionic Cu2−δ Se (δ = 0, 0.04, and 0.2) by utilizing neutron powder diffraction and quasi-elastic neutron scattering. In the superionic phase, the structural model with Cu ions occupying the Wyckoff sites of 8c and 32f provides the best description of the structure. As the content of Cu increasing in Cu2−δ Se, the Cu occupancy increases on the 32f site but decreases on the 8c site. Fitting to the quasi-elastic neutron scattering spectra reveals two diffusion modes: the localized diffusion between the 8c and 32f sites and the long-range diffusion between the adjacent 8c sites using the 32f site as a bypass. Between 430 and 650 K, we measured that the compound with more Cu content exhibits a larger long-range diffusion coefficient. Temperature in this range does not affect the long-range diffusion process obviously. Our results suggest the two diffusion modes cooperative and, thus, provide a microscopic understanding of the ionic diffusion of the Cu ions in superionic Cu2−δ Se.
Synthetic, Structural, and Electrochemical Study of Monoclinic Na4Ti5O12 as a Sodium-Ion Battery Anode Material
Publisher: American Chemical Society (ACS)
Date: 12-12-2014
DOI: 10.1021/CM5035358
Magnetic properties and noncollinear spin structure of the tin-rich stannide
Ho 5
Publisher:
American Physical Society (APS)
Date:
28-03-2022
Publisher: American Physical Society (APS)
Date: 28-03-2022
Newly developed γ-NaTiOPO4 by simple solid-state synthesis for anode material of Na-ion batteries in both nonaqueous and aqueous electrolytes
Publisher: Elsevier BV
Date: 09-2022
In operando detection of lithium diffusion behaviors at low temperature in 18650 Li-ion battery anode
Publisher: Elsevier BV
Date: 12-2018
Diffraction Line Profile Analysis of 3D Wedge Samples of Ti-6Al-4V Fabricated Using Four Different Additive Manufacturing Processes
Publisher: MDPI AG
Date: 09-01-2019
DOI: 10.3390/MET9010060
Abstract: Wedge-shaped s les were manufactured by four different Additive Manufacturing (AM) processes, namely selective laser melting (SLM), electron beam melting (EBM), direct metal deposition (DMD), and wire and arc additive manufacturing (WAAM), using Ti-6Al-4V as the feed material. A high-resolution powder diffractometer was used to measure the diffraction patterns of the s les whilst rotated about two axes to collect detected neutrons from all possible lattice planes. The diffraction pattern of a LaB6 standard powder s le was also measured to characterize the instrumental broadening and peak shapes necessary for the Diffraction Line Profile Analysis. The line profile analysis was conducted using the extended Convolution Multiple Whole Profile (eCMWP) procedure. Once analyzed, it was found that there was significant variation in the dislocation densities between the SLMed and the EBMed s les, although having a similar manufacturing technique. While the s les fabricated via WAAM and the DMD processes showed almost similar dislocation densities, they were, however, different in comparison to the other two AM processes, as expected. The hexagonal (HCP) crystal structure of the predominant α-Ti phase allowed a breakdown of the percentage of the Burgers’ vectors possible for this crystal structure. All four techniques exhibited different combinations of the three possible Burgers’ vectors, and these differences were attributed to the variation in the cooling rates experienced by the parts fabricated using these AM processes.
An Ordered P2/P3 Composite Layered Oxide Cathode with Long Cycle Life in Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 16-10-2019
Structural distortions and self-activated photoluminescence in reductively annealed Ba2SrGaO4F
Publisher: Elsevier BV
Date: 08-2019
Structure, stability, and photoluminescence in the anti-perovskites Na3W1−Mo O4F (0≤x≤1)
Publisher: Elsevier BV
Date: 10-2015
Magnetic order and structural properties of Tb2Fe2Si2C
Publisher: Elsevier BV
Date: 2016
Hydrothermal Synthesis, Crystal Structure, and Superconductivity of a Double-Perovskite Bi Oxide
Publisher: American Chemical Society (ACS)
Date: 11-01-2016
Insights into the Fast Sodium Conductor NASICON and the Effects of Mg2+ Doping on Na+ Conductivity
Publisher: American Chemical Society (ACS)
Date: 04-11-2021
The crystal and magnetic structures of LaCa 2 Fe 3-x M x O 8 (M=Al, Ga, In)
Publisher: Elsevier BV
Date: 12-2012
New Apatite‐Type Oxide Ion Conductor, Bi2La8[(GeO4)6]O3: Structure, Properties, and Direct Imaging of Low‐Level Interstitial Oxygen Atoms Using A
Publisher: Wiley
Date: 18-01-2017
Elucidating the relationship between nanoparticle morphology, nuclear/magnetic texture and magnetic performance of sintered SrFe12O19 magnets
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0NR01728K
Abstract: The relationship between nanoparticle morphology, self-induced atomic/magnetic texture and magnetic properties of high-performance hexaferrite magnets is elucidated using neutron/X-ray pole figure analysis and neutron/synchrotron powder diffraction.
Crystal chemistry of carbon-substituted MgB2
Publisher: Elsevier BV
Date: 05-2003
Magnetic structure of Sr2CuWO6
Publisher: IOP Publishing
Date: 12-11-2014
DOI: 10.1088/0953-8984/26/49/496001
Abstract: Magnetic structure of the double perovskite Sr2CuWO6 was determined from neutron powder diffraction data. At 3 K the material is magnetically long-range ordered into a collinear antiferromagnetic structure described by a propagation vector k = (0, 1/2, 1/2) with the Cu(II) moments of 0.57(1) μB parallel to the a-axis. The result is in agreement with our previous prediction (Vasala et al 2014 Phys. Rev. B 89 134419) based on electronic structure calculations, showing that the three-dimensional magnetic long-range order is caused by relatively strong antiferromagnetic next-nearest-neighbor interactions.
Broad-high operating temperature range and enhanced energy storage performances in lead-free ferroelectrics
Publisher: Springer Science and Business Media LLC
Date: 15-09-2023
The effect of non-magnetic dilution of the Tb sublattice in TbCo 3B2
Publisher: IOP Publishing
Date: 09-12-2010
DOI: 10.1088/0953-8984/22/2/026001
Abstract: Solid solutions of Tb(1-x)Y(x)Co(3)B(2) (x=0.05, 0.1, 0.25, 0.4 and 0.5) were studied by neutron powder diffraction, x-ray diffraction, AC susceptibility and SQUID magnetization measurements. Their magnetic and crystallographic properties were deduced and examined together with those previously published for the end compounds (x=0, 1). These solid solutions have hexagonal symmetry and are paramagnetic at RT, and undergo a magnetic ordering transition of the Co sublattice, with the magnetic moments along the hexagonal axis, at T(Co)∼150(15) K, independent of Y concentration. A second magnetic ordering transition of the Tb sublattice T(Tb)≤30 K accompanied by the rotation of the magnetic moments towards the basal plane, was observed for solid solutions with Y concentration x≤0.25. This transition was also found to be accompanied by a crystallographic symmetry decrease. Unexpectedly, neutron powder diffraction showed that the magnitude of the ordered magnetic moment of the Tb ion decreases with Tb concentration.
Oxygen nonstoichiometry, chemical expansion, mixed conductivity, and anodic behavior of Mo-substituted Sr3Fe2O7-δ
Publisher: Elsevier BV
Date: 26-07-2010
The phase evolution of tetradymite-type bismuth selenide in alkali ion batteries
Publisher: Elsevier BV
Date: 08-2021
Erratum: Pressure-induced ferroelectric to antiferroelectric phase transition in Pb0.99 (Zr0.95 Ti0.05) 0.98 Nb0.02 O3 (Physical Review B - Condensed Matter and Materials Physics (2006) 73, (064105))
Publisher: American Physical Society (APS)
Date: 05-04-2006
Pentanary transition-metals Na-ion layered oxide cathode with highly reversible O3-P3 phase transition
Publisher: Elsevier BV
Date: 05-2021
Structural studies of the high temperature phases of AgTaO3
Publisher: Elsevier BV
Date: 02-2018
Investigation of the microstructure of activated carbons by the small-angle slow neutron scattering method
Publisher: Pleiades Publishing Ltd
Date: 05-2010
Crystal structure analysis of tungsten bronzes β-SrTa2O6 and β′-SrTa2O6 by synchrotron X-ray and neutron powder diffraction
Publisher: Elsevier BV
Date: 07-2012
Mössbauer spectroscopy analysis of 57Fe-doped YBaCo4O7+δ: Effects of oxygen intercalation
Publisher: Elsevier BV
Date: 03-2009
Crystal structure of R10Mo6O33 (R = Nd, Pr) from 3 K to 973 K by neutron powder diffraction
Publisher: Elsevier BV
Date: 05-2016
Structure and properties of Sr1-Mn0.5Ru 0.5O3 Perovskites: Using chemical pressure to control Mn/Ru mixed valency
Publisher: American Chemical Society (ACS)
Date: 10-05-2010
DOI: 10.1021/CM903848H
Crystal Growth, Structure, and Noninteracting Quantum Spins in Cyanochroite, K2Cu(SO4)2·6H2O
Publisher: American Chemical Society (ACS)
Date: 02-02-2022
Magnetic Structure and Properties of the Na2CoP2O7 Pyrophosphate Cathode for Sodium-Ion Batteries: A Supersuperexchange-Driven Non-Collinear Antiferromagnet
Publisher: American Chemical Society (ACS)
Date: 17-12-2012
DOI: 10.1021/IC302191D
Abstract: The crystal and magnetic structure and properties of the Na(2)CoP(2)O(7) Na(+)-ion battery cathode material have been characterized by magnetic susceptibility, specific heat, and variable-temperature neutron powder diffraction measurements. Na(2)CoP(2)O(7) crystallizes in the orthorhombic space group Pna2(1) with a = 15.4061(3) Å, b = 10.28854(9) Å, and c = 7.70316(15) Å, having a layered structure with slabs of [CoP(2)O(7)](∞) separated by Na cations. The magnetic property measurements and neutron diffraction data analysis reveal that the material undergoes long-range ordering to a noncollinear antiferromagnetic G-type structure below T(N) ≈ 6.5 K. The magnetic structure is rationalized as a result of supersuperexchange between Co(2+) atoms linked by phosphate groups.
Neutron diffraction studies of Gd2Zr2O7 pyrochlore
Publisher: Elsevier BV
Date: 07-2011
Single-crystal structure ofHoBaCo 4
Publisher: American Physical Society (APS)
Date: 18-02-2009
Controlled Atomic Solubility in Mn‐Rich Composite Material to Achieve Superior Electrochemical Performance for Li‐Ion Batteries
Publisher: Wiley
Date: 16-12-2019
Magnetic phase transitions and entropy change in layered NdMn1.7Cr0.3Si2
Publisher: AIP Publishing
Date: 27-01-2014
DOI: 10.1063/1.4863230
Abstract: A giant magnetocaloric effect has been observed around the Curie temperature, TC ∼ 42 K, in NdMn1.7Cr0.3Si2 with no discernible thermal and magnetic hysteresis losses. Below 400 K, three magnetic phase transitions take place around 380 K, 320 K and 42 K. Detailed high resolution synchrotron and neutron powder diffraction (10–400 K) confirmed the magnetic transitions and phases as follows: TNintra ∼ 380 K denotes the transition from paramagnetism to intralayer antiferromagnetism (AFl), TNinter ∼ 320 K represents the transition from the AFl structure to the canted antiferromagnetic spin structure (AFmc), while TC ∼ 42 K denotes the first order magnetic transition from AFmc to canted ferromagnetism (Fmc + F(Nd)) due to ordering of the Mn and Nd sub-lattices. The maximum values of the magnetic entropy change and the adiabatic temperature change, around TC for a field change of 5 T are evaluated to be −ΔSMmax ∼ 15.9 J kg−1 K−1 and ΔTadmax ∼ 5 K, respectively. The first order magnetic transition associated with the low levels of hysteresis losses (thermal & ∼0.8 K magnetic field & ∼0.1 T) in NdMn1.7Cr0.3Si2 offers potential as a candidate for magnetic refrigerator applications in the temperature region below 45 K.
Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
Publisher: American Chemical Society (ACS)
Date: 26-08-2013
DOI: 10.1021/CM401657C
Subsolidus phase relations in Na2O–CuO–Sb2On system and crystal structure of new sodium copper antimonate Na3Cu2SbO6
Publisher: Elsevier BV
Date: 04-2005
Understanding the cation ordering transition in high-voltage spinel LiNi0.5Mn1.5O4 by doping Li instead of Ni
Publisher: Springer Science and Business Media LLC
Date: 27-07-2017
DOI: 10.1038/S41598-017-07139-2
Abstract: We determined how Li doping affects the Ni/Mn ordering in high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) by using neutron diffraction, TEM image, electrochemical measurements, and NMR data. The doped Li occupies empty octahedral interstitials (16c site) before the ordering transition, and can move to normal octahedral sites (16d (4b) site) after the transition. This movement strongly affects the Ni/Mn ordering transition because Li at 16c sites blocks the ordering transition pathway and Li at 16d (4b) sites affects electrostatic interactions with transition metals. As a result, Li doping increases in the Ni/Mn disordering without the effect of Mn 3+ ions even though the Li-doped LNMO undergoes order-disorder transition at 700 °C. Li doping can control the amount of Ni/Mn disordering in the spinel without the negative effect of Mn 3+ ions on the electrochemical property.
Magnetic properties of CeM1.5M’0.5Ge4O12 (M = Mn, Co; M’ = Ni, Cu)
Publisher: Elsevier BV
Date: 09-2018
Pressure-induced ferroelectric to antiferroelectric phase transition in Pb0.99 (Zr0.95 Ti0.05) 0.08 Nb0.2 O3
Publisher: American Physical Society (APS)
Date: 09-02-2006
A3A′3Zn6Te4O24 (A = Na, A′ = Rare Earth) Garnets: A-Site Ordered Noncentrosymmetric Structure, Photoluminescence, and Na-Ion Conductivity
Publisher: American Chemical Society (ACS)
Date: 16-11-2021
Erbium doping effects on solution deposited PbTiO3 thin films
Publisher: Wiley
Date: 07-2003
In situ high-energy X-ray diffraction study and quantitative phase analysis in the α+γ phase field of titanium aluminides
Publisher: Elsevier BV
Date: 12-2007
Perovskite-like system (Sr,La)(Fe,Ga)O3−: structure and ionic transport under oxidizing conditions
Publisher: Elsevier BV
Date: 10-2002
Tuning the giant magnetoelastic transition in Ba3BiIr2O9 and Ba3BiRu2O9
Publisher: IOP Publishing
Date: 17-06-2014
DOI: 10.1088/0953-8984/26/27/276003
Abstract: We have experimentally investigated the effects of pressure on the magnetoelastic transitions associated with the opening of spin-gaps in Ba3BiIr2O9 and Ba3BiRu2O9. For both compounds, reducing the unit cell volume by either external physical and internal chemical pressure was found to reduce the temperature T(*) of the transition and, to a lesser extent, the magnitude of the associated negative thermal volume expansion. The results yield the latent heat associated with the transitions, -3.34(3) × 10(2) J mol(-1) for Ba3BiIr2O9 and -7.1(5) × 10(2) J mol(-1) for Ba3BiRu2O9. The transition in Ba3BiRu2O9 is significantly more robust than in Ba3BiIr2O9, requiring an order of magnitude higher pressures to achieve the same reduction in T(*). The differing responses of the two compounds points to differences between the 4d and 5d metals and hence to the importance of spin-orbit coupling, which is expected to be much stronger in the Ir compound.
Structural and Magnetic Studies of ABO4-Type Ruthenium and Osmium Oxides
Publisher: American Chemical Society (ACS)
Date: 14-02-2020
Multielectron-Capable Li-Rich Polyanion Material with High Operating Voltage: Li5V2PO4F8 for Li-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 13-12-2019
Neutron diffraction study of diffuse scattering in Cu2−δSe superionic compounds
Publisher: Elsevier BV
Date: 05-2011
Structure evolution in La(Mg0.5Ti0.5)O3–SrTiO3 system
Publisher: Elsevier BV
Date: 07-2002
Magnetic structure of the quasi-two-dimensional antiferromagnetNiPS 3
Publisher: American Physical Society (APS)
Date: 07-12-2015
Magnetic order in the rare-earth ferroborate
CeFe 3
Publisher:
American Physical Society (APS)
Date:
04-12-2018
Publisher: American Physical Society (APS)
Date: 04-12-2018
Quantum magnetic properties of the spin- 12 triangular-lattice antiferromagnet Ba2La2CoTe2 O12
Publisher: American Physical Society (APS)
Date: 05-11-2018
Spin-gap opening accompanied by a strong magnetoelastic response in the S=1 magnetic dimer system Ba 3BiRu 2O 9
Publisher: American Physical Society (APS)
Date: 15-12-2011
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Nb2O9
Publisher: American Chemical Society (ACS)
Date: 05-08-2009
DOI: 10.1021/CM901644E
Does local disorder occur in the pyrochlore zirconates?
Publisher: American Chemical Society (ACS)
Date: 11-10-2012
DOI: 10.1021/IC301677B
Abstract: The zirconates Ln(2)Zr(2)O(7) (Ln = lanthanoid) have been studied using a combination of Zr L-edge X-ray absorption near edge structure (XANES) and synchrotron X-ray and neutron powder diffraction methods. These studies demonstrate that as the size of the lanthanoid cation decreases, the local structure evolves smoothly from the ideal pyrochlore toward the defect fluorite rather than undergoing an abrupt transformation. The Zr L-edge spectrum is found to be extremely sensitive to changes in the local coordination environment and demonstrates an increase in local disorder across the pyrochlore oxides. The sensitivity of the XANES measurements enables us to identify the progressive nature of the transition that could not be detected using bulk diffraction techniques.
The structure of C-type Gd2O3. A powder neutron diffraction study using enriched 160Gd
Publisher: CSIRO Publishing
Date: 2011
DOI: 10.1071/CH10310
Abstract: The structure of the cubic C-type phase of Gd2O3 has been refined using high-resolution powder neutron diffraction data. The s le was enriched in 160Gd to avoid the high neutron absorption of naturally occurring Gd. The refined structure is in excellent agreement with that estimated using perturbed angular correlation spectroscopy.
High/low-moment phase transition in hexagonal Mn-Fe-P-Si compounds
Publisher: American Physical Society (APS)
Date: 27-07-2012
Block magnetism coupled with local distortion in the iron-based spin-ladder compound BaFe2
Publisher:
American Physical Society (APS)
Date:
22-02-2012
Publisher: American Physical Society (APS)
Date: 22-02-2012
Fully Exploited Oxygen Redox Reaction by the Inter‐Diffused Cations in Co‐Free Li‐Rich Materials for High Performance Li‐Ion Batteries
Publisher: Wiley
Date: 20-07-2020
Unexpected Crystallographic Phase Transformation in Nonstoichiometric SrUO4-x: Reversible Oxygen Defect Ordering and Symmetry Lowering with Increasing Temperature
Publisher: American Chemical Society (ACS)
Date: 05-2018
DOI: 10.1021/ACS.INORGCHEM.8B00463
Abstract: In situ synchrotron powder X-ray diffraction measurements have demonstrated that SrUO
Experimental observation and computational study of the spin-gap excitation in
Ba 3
Publisher:
American Physical Society (APS)
Date:
11-2016
Publisher: American Physical Society (APS)
Date: 11-2016
Cation disorder in NaW2 O6δ ·nH 2-z O post-ion exchange with K, Rb, Sr, and Cs
Publisher: Elsevier BV
Date: 06-2011
Structure and magnetism in S r1-xAxTc O3 perovskites: Importance of the A -site cation
Publisher: American Physical Society (APS)
Date: 27-02-2017
An investigation of LnUO4 (Ln = Dy and Ho): Structures, microstructures, uranium valences and magnetic properties
Publisher: Elsevier BV
Date: 09-2021
Whirling spin order in the quasicrystal approximant
Au 72 Al<
Publisher: American Physical Society (APS)
Date: 13-08-2019
Structure and magnetism in rare earth strontium-doped cobaltates
Publisher: Elsevier BV
Date: 11-2006
Probing long- and short-range disorder in Y2 Ti2-x Hfx O 7 by diffraction and spectroscopy techniques
Publisher: American Chemical Society (ACS)
Date: 15-11-2016
Structural phase transitions and magnetic order in SrTcO3
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C1DT10445D
Abstract: The structure of the perovskite SrTcO(3) has been investigated using both synchrotron X-ray and neutron powder diffraction. At room temperature SrTcO(3) is orthorhombic as a consequence of cooperative tilting of the corner sharing TcO(6) octahedra. The tilts are sequentially removed as the s le is heated with the oxide displaying the sequence of structres Pnma→Imma→I4/mcm→Pm ̅3m. Neutron powder diffraction data collected in the temperature range 4-1023 K indicate that SrTcO(3) has G-type antiferromagnetic structure, in which each Tc moment is antiparallel to its six nearest neighbours, below ∼1000 K. The magnetic structure is collinear antiferromagnetic with the technetium moments parallel to c-axis and can be described by the propagation vector k = [0,0,0] and the basis vector (0,0,A(z)). The same magnetic structure is observed in each of the four crystal structures.
Magnetic Structure and Properties of the Rechargeable Battery Insertion Compound Na2FePO4F
Publisher: American Chemical Society (ACS)
Date: 26-12-2013
DOI: 10.1021/IC402513D
Abstract: The magnetic structure and properties of sodium iron fluorophosphate Na2FePO4F (space group Pbcn), a cathode material for rechargeable batteries, were studied using magnetometry and neutron powder diffraction. The material, which can be described as a quasi-layered structure with zigzag Fe-octahedral chains, develops a long-range antiferromagnetic order below ∼3.4 K. The magnetic structure is rationalized as a super-exchange-driven ferromagnetic ordering of chains running along the a-axis, coupled antiferromagnetically by super-super-exchange via phosphate groups along the c-axis, with ordering along the b-axis likely due to the contribution of dipole-dipole interactions.
Magnetic phase coexistence in DyNiAl4
Publisher: Elsevier BV
Date: 2019
The magnetic structures and transitions of a potential multiferroic orthoferrite ErFeO3
Publisher: AIP Publishing
Date: 28-04-2015
DOI: 10.1063/1.4919367
Striped magnetic ground state of the kagome lattice in
Fe 4 S
Publisher: American Physical Society (APS)
Date: 15-11-2017
Tetragonal YBaFe4O7.0: A stoichiometric polymorph of the “114” ferrite family
Publisher: Elsevier BV
Date: 07-2012
Giant magnetoelastic effect at the opening of a spin-gap in Ba 3 BiIr 2 O 9
Publisher: American Chemical Society (ACS)
Date: 06-02-2012
DOI: 10.1021/JA211517H
Single crystal and magnetic structures of maricite-type AgMnVO4
Publisher: Elsevier BV
Date: 2015
Designing new n = 2 Sillen-Aurivillius phases by lattice-matched substitutions in the halide and [Bi2O2]2+ layers
Publisher: Elsevier BV
Date: 09-2013
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Publisher: American Chemical Society (ACS)
Date: 18-12-2009
DOI: 10.1021/CM903170T
Neutron scattering study of short-range correlations and ionic diffusion in copper selenide
Publisher: Springer Science and Business Media LLC
Date: 04-11-2010
Frustrated magnetism in the
J 1 − J <
Publisher: American Physical Society (APS)
Date: 17-12-2019
Preparation and high resolution structural studies of LixAg1-xNbO3 lead free piezoelectrics
Publisher: Elsevier BV
Date: 2019
The effect of milling time on the microstructural characteristics and strengthening mechanisms of NiMo-SiC Alloys prepared via powder metallurgy
Publisher: MDPI AG
Date: 06-04-2017
DOI: 10.3390/MA10040389
Spin-reorientation in DyGa
Publisher: Elsevier BV
Date: 09-2015
Extending insertion electrochemistry to soluble layered halides with superconcentrated electrolytes
Publisher: Springer Science and Business Media LLC
Date: 29-07-2021
DOI: 10.1038/S41563-021-01060-W
Abstract: Insertion compounds provide the fundamental basis of today's commercialized Li-ion batteries. Throughout history, intense research has focused on the design of stellar electrodes mainly relying on layered oxides or sulfides, and leaving aside the corresponding halides because of solubility issues. This is no longer true. In this work, we show the feasibility of reversibly intercalating Li
Solid-State Calcium-Ion Diffusion in Ca1.5Ba0.5Si5O3N6
Publisher: American Chemical Society (ACS)
Date: 23-12-2021
Nrf2-interacting nutrients and COVID-19: time for research to develop adaptation strategies
Publisher: Wiley
Date: 12-2020
DOI: 10.1186/S13601-020-00362-7
Abstract: There are large between- and within-country variations in COVID-19 death rates. Some very low death rate settings such as Eastern Asia, Central Europe, the Balkans and Africa have a common feature of eating large quantities of fermented foods whose intake is associated with the activation of the Nrf2 (Nuclear factor (erythroid-derived 2)-like 2) anti-oxidant transcription factor. There are many Nrf2-interacting nutrients (berberine, curcumin, epigallocatechin gallate, genistein, quercetin, resveratrol, sulforaphane) that all act similarly to reduce insulin resistance, endothelial damage, lung injury and cytokine storm. They also act on the same mechanisms (mTOR: Mammalian target of rapamycin, PPARγ:Peroxisome proliferator-activated receptor, NFκB: Nuclear factor kappa B, ERK: Extracellular signal-regulated kinases and eIF2α:Elongation initiation factor 2α). They may as a result be important in mitigating the severity of COVID-19, acting through the endoplasmic reticulum stress or ACE-Angiotensin-II-AT 1 R axis (AT 1 R) pathway. Many Nrf2-interacting nutrients are also interacting with TRPA1 and/or TRPV1. Interestingly, geographical areas with very low COVID-19 mortality are those with the lowest prevalence of obesity (Sub-Saharan Africa and Asia). It is tempting to propose that Nrf2-interacting foods and nutrients can re-balance insulin resistance and have a significant effect on COVID-19 severity. It is therefore possible that the intake of these foods may restore an optimal natural balance for the Nrf2 pathway and may be of interest in the mitigation of COVID-19 severity.
High spin polarization in the disordered quaternary Heusler alloy FeMnVGa
Publisher: American Physical Society (APS)
Date: 25-07-2023
Magnetic ordering in the rhombohedral α-DyGa3
Publisher: Elsevier BV
Date: 05-2022
Dopant Distribution in Co-Free High-Energy Layered Cathode Materials
Publisher: American Chemical Society (ACS)
Date: 21-11-2019
Insight Into Disorder, Stress and Strain of Radiation Damaged Pyrochlores: A Possible Mechanism for the Appearance of Defect Fluorite
Publisher: Frontiers Media SA
Date: 08-11-2021
DOI: 10.3389/FCHEM.2021.706736
Abstract: We have examined the irradiation response of a titanate and zirconate pyrochlore—both of which are well studied in the literature in idually—in an attempt to define the appearance of defect fluorite in zirconate pyrochlores. To our knowledge this study is unique in that it attempts to discover the mechanism of formation by a comparison of the different systems exposed to the same conditions and then examined via a range of techniques that cover a wide length scale. The conditions of approximately 1 displacement per atom via He 2+ ions were used to simulate long term waste storage conditions as outlined by previous results from Ewing in a large enough s le volume to allow for neutron diffraction, as not attempted previously. The titanate s le, used as a baseline comparison since it readily becomes amorphous under these conditions behaved as expected. In contrast, the zirconate s le accumulates tensile stress in the absence of detectable strain. We propose this is analogous to the lanthanide zirconate pyrochlores examined by Simeone et al. where they reported the appearance of defect fluorite diffraction patterns due to a reduction in grain size. Radiation damage and stress results in the grains breaking into even smaller crystallites, thus creating even smaller coherent diffraction domains. An (ErNd) 2 (ZrTi) 2 O 7 pyrochlore was synthesized to examine which mechanism might dominate, amorphization or stress/strain build up. Although strain was detected in the pristine s le via Synchrotron X-ray diffraction it was not of sufficient quality to perform a full analysis on.
Two-step magnetic ordering into a canted state in ferrimagnetic monoclinic Mn3As2
Publisher: Elsevier BV
Date: 02-2021
Magnetic Structure and Metamagnetic Transitions in the van der Waals Antiferromagnet CrPS4
Publisher: Wiley
Date: 05-06-2020
Structural Chemistry and Magnetic Properties of the Hexagonal Double Perovskite Ba2CoOsO6
Publisher: American Chemical Society (ACS)
Date: 14-04-2020
Phase transitions in strontium perovskites. Studies of SrOsO3 compared to other 4d and 5d perovksites
Publisher: Elsevier BV
Date: 05-2016
Controlling the stoichiometry of the triangular lattice antiferromagnet
Publisher:
Elsevier BV
Date:
03-2019
Publisher: Elsevier BV
Date: 03-2019
High proton conduction in Ba2LuAlO5 with highly oxygen-deficient layers
Publisher: Springer Science and Business Media LLC
Date: 06-06-2023
DOI: 10.1038/S43246-023-00364-5
Abstract: Proton conductors have found erse applications, such as electrolytes in proton ceramic fuel cells, which require high ionic conductivity at low temperatures and high chemical stability. Here, we report the oxide, Ba 2 LuAlO 5 , which exhibits proton conductivities of 10 − 2 S cm − 1 at 487 °C and 1.5 × 10 − 3 S cm − 1 at 232 °C, high diffusivity and high chemical stability without chemical doping. Ba 2 LuAlO 5 is a hexagonal perovskite-related oxide with highly oxygen-deficient hexagonal close-packed h′ layers, which enables a large amount of water uptake x = 0.50 in Ba 2 LuAlO 5 · x H 2 O. Ab initio molecular dynamics simulations and neutron diffraction show the hydration in the h′ layer and proton migration mainly around cubic close-packed c layers existing at the interface of octahedral LuO 6 layers. These results demonstrate that the high proton conduction allowed by the highly oxygen-deficient and cubic close-packed layers is a promising strategy for the development of high-performance proton conductors.
Synthesis and structural characterization of the hexagonal anti-perovskite Na 2 CaVO 4 F
Publisher: Elsevier BV
Date: 06-2017
Ultrawide Temperature Range Super-Invar Behavior of
R
Publisher:
American Physical Society (APS)
Date:
30-07-2021
Publisher: American Physical Society (APS)
Date: 30-07-2021
Location of hydrogen atoms in hydronium jarosite
Publisher: Springer Science and Business Media LLC
Date: 13-03-2014
Magnetic Structures of NaFePO4 Maricite and Triphylite Polymorphs for Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 11-07-2013
DOI: 10.1021/IC400870X
Abstract: The magnetic structure and properties of polycrystalline NaFePO4 polymorphs, maricite and triphylite, both derived from the olivine structure type, have been investigated using magnetic susceptibility, heat capacity, and low-temperature neutron powder diffraction. These NaFePO4 polymorphs assume orthorhombic frameworks (space group No. 62, Pnma), built from FeO6 octahedral and PO4 tetrahedral units having corner-sharing and edge-sharing arrangements. Both polymorphs demonstrate antiferromagnetic ordering below 13 K for maricite and 50 K for triphylite. The magnetic structure and properties are discussed considering super- and supersuperexchange interactions in comparison to those of triphylite-LiFePO4.
Critical Role of Ti4+ in Stabilizing High‐Voltage Redox Reactions in Li‐Rich Layered Material
Publisher: Wiley
Date: 07-2021
Abstract: Li‐rich layered oxide materials are considered promising candidates for high‐capacity cathodes for battery applications and improving the reversibility of the anionic redox reaction is the key to exploiting the full capacity of these materials. However, permanent structural change of the electrode occurring upon electrochemical cycling results in capacity and voltage decay. In view of these factors, Ti 4+ ‐substituted Li 2 IrO 3 (Li 2 Ir 0.75 Ti 0.25 O 3 ) is synthesized, which undergoes an oxygen redox reaction with suppressed voltage decay, yielding improved electrochemical performance and good capacity retention. It is shown that the increased bond covalency upon Ti 4+ substitution results in structural stability, tuning the phase stability from O3 to O1′ upon de‐lithiation during charging compared with O3 to T3 and O1 for pristine Li 2 IrO 3 , thereby facilitating the oxidation of oxygen. This work unravels the role of Ti 4+ in stabilizing the cathode framework, providing insight for a fundamental design approach for advanced Li‐rich layered oxide battery materials.
Physical properties of noncentrosymmetric tungsten and molybdenum aluminides
Publisher: American Physical Society (APS)
Date: 16-10-2018
Thermal Expansion Behavior in TcO2 . Toward Breaking the Tc-Tc Bond
Publisher: American Chemical Society (ACS)
Date: 24-07-2017
DOI: 10.1021/ACS.INORGCHEM.7B01235
Abstract: The structure of TcO
Thorium(IV) and Uranium(IV) Complexes with Cucurbit[5]uril
Publisher: American Chemical Society (ACS)
Date: 27-06-2018
DOI: 10.1021/ACS.INORGCHEM.8B01347
Abstract: Tetravalent thorium and uranium complexes with cucurbit[5]uril (Q[5]) were investigated with eight new complexes being synthesized and structurally characterized. [Th(Q[5])(OH)(H
Competing Magnetic Interactions and the Role of Unpaired 4f Electrons in Oxygen-Deficient Perovskites Ba3RFe2O7.5 (R = Y, Dy)
Publisher: American Chemical Society (ACS)
Date: 20-04-2023
Li+ conductivity of tungsten bronze Li: xSr1-0.5 xTa2O6 studied by neutron diffraction analysis
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8RA02779J
Abstract: Based on the neutron Rietveld analysis, a three-dimensional Li + conduction pathway is proposed for the tetragonal tungsten bronze lattice.
Evaluation of polymorphism and charge transport in a BaO–CaO–Ta2O5 perovskite phase diagram using TOF-neutron and synchrotron X-ray diffraction, the bond-valence method and imped
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2TA02725A
Abstract: In the present work, we develop a comprehensive functional phase diagram for the Ba–Ca–Ta–O quaternary system Ba 3 Ca 1+ x Ta 2− x O 9−3 x /2 (0 ≤ x ≤ 0.36) between 1000 and 1550 °C, coupled with theoretical calculations of the cationic ordering in supercells.
Regulating Single-Crystal LiNiO2 Size and Surface Coating toward a High-Capacity Cathode for Lithium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 03-05-2023
In Situ Neutron Diffraction Monitoring of Li7La3Zr2O12 Formation: Toward a Rational Synthesis of Garnet Solid Electrolytes.
Publisher: American Chemical Society (ACS)
Date: 14-04-2015
Synthesis by Sol-Gel and Characterization of Strontium Titanate Powder
Publisher: Trans Tech Publications, Ltd.
Date: 10-2002
The thermal decomposition of hydronium jarosite and ammoniojarosite
Publisher: Springer Science and Business Media LLC
Date: 16-05-2014
PZT-based piezoelectric composites via a modified sol–gel route
Publisher: Elsevier BV
Date: 2001
Tunnel structure of tetragonal tungsten bronzes BaTa2O6, Ba0.8Ta2O5.8, and Ba0.5Ta2O5.5 studied using synchrotron X-ray and neutron diffraction
Publisher: Elsevier BV
Date: 2020
Structural and magnetic properties of RTiNO2 (R=Ce, Pr, Nd) perovskite nitride oxides
Publisher: Elsevier BV
Date: 03-2015
Crystal structures and phase transition behaviour in the 5d transition metal oxides AReO4 (A = Ag, Na, K, Rb, Cs and Tl)
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT04021H
Abstract: The structures of the six perrhenates (AReO 4 A = Ag, Na, K, Rb, Cs and Tl) at RT and the phase transitions associated with change in the orientation of the ReO 4 − tetrahedra seen for A = Rb, Cs and Tl are described.
Large magnetic cooling power involving frustrated antiferromagnetic spin-glass state inR 2
Publisher: American Physical Society (APS)
Date: 14-09-2016
Electric-field-induced strain mechanisms in lead-free 94% (Bi1/2 Na1/2) TiO3 -6% BaTiO3
Publisher: AIP Publishing
Date: 21-02-2011
DOI: 10.1063/1.3557049
Abstract: High resolution neutron diffraction has been used to investigate the structural origin of the large electric-field-induced remanent strain in 94(Bi1/2Na1/2)TiO3–6BaTiO3 ceramics. The virgin material was found to be a mixture of near-cubic phases with slight tetragonal and rhombohedral distortions of a0a0c+ and a−a−a− octahedral tilt type, respectively. Application of an electric field of 4.57 kV/mm transformed the s le to a predominantly rhombohedral a−a−a− modification with a significantly higher degree of structural distortion and a pronounced preferred orientation of the c-axis along the field direction. These electric field-induced structural effects contribute significantly to the macroscopic strain and polarization of this system.
Lanthanide mononuclear complexes with a tridentate Schiff base ligand: Structures, spectroscopies and properties
Publisher: Elsevier BV
Date: 06-2019
CoMnCrGa: a novel ferromagnetic material with high spin-polarization for room temperature spintronics
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3TC02813E
Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe4O7.0: Magnetism and transport
Publisher: Elsevier BV
Date: 09-2013
Innenrücktitelbild: “114”‐Type Nitrides LnAl(Si4−xAlx)N7Oδ with Unusual [AlN6] Octahedral Coordination (Angew. Chem. 14/2017)
Publisher: Wiley
Date: 06-03-2017
Magnetic ordering of the buckled honeycomb lattice antiferromagnetBa 2
Publisher:
American Physical Society (APS)
Date:
19-01-2016
Publisher: American Physical Society (APS)
Date: 19-01-2016
Ti substitution for Mn in MnCoGe – The magnetism of Mn0.9Ti0.1CoGe
Publisher: Elsevier BV
Date: 11-2013
Magnetic order in the chemically substituted frustrated antiferromagnet
CsCrF 4 Publisher:
American Physical Society (APS)
Date:
24-11-2020
Publisher: American Physical Society (APS)
Date: 24-11-2020
Phase behavior and mixed ionic–electronic conductivity of Ba4Sb2O9
Publisher: Elsevier BV
Date: 03-2013
A Neutron Tomographic Analysis of Plated Silver Coins from Ancient Greece Official or Illegal?
Publisher: Materials Research Forum LLC
Date: 05-01-2020
Initial Assessment of an Empirical Potential as a Portable Tool for Rapid Investigation of Li+ Diffusion in Li+-Battery Cathode Materials
Publisher: American Chemical Society (ACS)
Date: 19-05-2014
DOI: 10.1021/JP5004402
Anion disorder in lanthanoid zirconates Gd2-x Tb x Zr2 O7
Publisher: American Chemical Society (ACS)
Date: 11-07-2013
DOI: 10.1021/IC4009703
Abstract: The pyrochlore-defect fluorite order-disorder transition has been studied for a series of oxides of the type Gd(2-x)Tb(x)Zr2O7 by a combination of diffraction and spectroscopy techniques. Synchrotron X-ray diffraction data suggest an abrupt transition from the coexistence of pyrochlore and defect fluorite phases to a single defect fluorite phase with increasing Tb content. However neutron diffraction data, obtained at λ ≈ 0.497 Å for all Gd-containing s les to minimize absorption, not only provide evidence for independent ordering of the anion and cation sublattices but also suggest that the disorder transition across the pyrochlore-defect fluorite boundary of Ln2Zr2O7 is rather gradual. Such disorder was also evident in X-ray absorption measurements at the Zr L3-edge, which showed a gradual increase in the effective coordination number of the Zr from near 6-coordinate in the pyrochlore rich s les to near 7-coordinate in the Tb rich defect fluorites. These results indicate the presence of ordered domains throughout the defect fluorite region, and demonstrate the gradual nature of the order-disorder transition across the Gd(2-x)Tb(x)Zr2O7 series.
Crystal structure of Li4ZnTeO6 and revision of Li3Cu2SbO6
Publisher: Elsevier BV
Date: 03-2013
Crystal chemistry and structures of (Ca,U) titanate pyrochlores
Publisher: Wiley
Date: 07-06-2010
Structural distortions in Sr3-xAxMO4F (A=Ca, Ba; M=Al, Ga, In) anti-Perovskites and corresponding changes in photoluminescence
Publisher: Elsevier BV
Date: 10-2012
The impact of chemical doping on the magnetic state of the Sr 2 YRuO 6 double perovskite
Publisher: Elsevier BV
Date: 05-2017
Diffraction and spectroscopic study of pyrochlores Bi2 -x Fe1+x SbO7
Publisher: Elsevier BV
Date: 03-2014
FeMn3Ge2Sn7O16: A Perfectly Isotropic 2-D Kagomé Lattice that Breaks Magnetic Symmetry with Partial Spin Order
Publisher: American Chemical Society (ACS)
Date: 24-01-2022
Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb
Publisher: Springer Science and Business Media LLC
Date: 18-02-2020
DOI: 10.1038/S41467-020-14772-5
Abstract: Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material, in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there are two main low thermal conductivity mechanisms: the phonon anharmonic in PbTe and SnSe, and phonon scattering resulting from the dynamic disorder in AgCrSe 2 and CuCrSe 2 , which have been successfully revealed by inelastic neutron scattering. Using neutron scattering and ab initio calculations, we report here a mechanism of static local structure distortion combined with phonon-anharmonic-induced ultralow lattice thermal conductivity in α -MgAgSb. Since the transverse acoustic phonons are almost fully scattered by the compound’s intrinsic distorted rocksalt sublattice, the heat is mainly transported by the longitudinal acoustic phonons. The ultralow thermal conductivity in α -MgAgSb is attributed to its atomic dynamics being altered by the structure distortion, which presents a possible microscopic route to enhance the performance of similar thermoelectric materials.
Synthesis, structure and Na+ migration pathways of new Wylleite-type Na1.25Co2.187Al1.125(AsO4)3
Publisher: IOP Publishing
Date: 03-12-2019
Magnetic states of coupled spin tubes with frustrated geometry in CsCrF4
Publisher: Springer Science and Business Media LLC
Date: 23-04-2019
DOI: 10.1038/S41535-019-0152-5
Abstract: When a theoretical model is realized in nature, small perturbation terms play important roles in the selection of the ground state in geometrically frustrated magnets. In case of a triangular spin tube, the two-dimensional network of the inter-tube interaction forms characteristic lattices. Among them Kagome-Triangular (KT) lattice is known to exhibit an enriched phase diagram including various types of non-trivial structures: non-coplanar cuboc structure, coplanar 120° structure with the two-dimensional propagation vector of $${\\boldsymbol{k}}_{2\\mathrm{D}}$$ k 2 D = (0, 0), $$\\sqrt 3 \\times \\sqrt 3$$ 3 × 3 structure with $${\\boldsymbol{k}}_{2{\\mathrm{D}}}$$ k 2 D = (1/3, 1/3), and incommensurate structure. We investigate the magnetic state in the model material CsCrF 4 by using neutron diffraction technique. Combination of representation analysis and Rietveld refinement reveals that a very rare structure, i.e., a quasi-120° structure with $${\\boldsymbol{k}}_{2{\\mathrm{D}}}$$ k 2 D = (1/2, 0), is realized at the base temperature. The classical calculation of the phase diagram elucidates that CsCrF 4 is the first experimental realization of the KT lattice having ferromagnetic Kagome bond. A single-ion anisotropy and Dzyaloshinskii-Moriya interaction play key roles in the selection of the ground state. Furthermore, a successive phase transition having an intermediate state represented by $${\\boldsymbol{k}}_{2{\\mathrm{D}}}$$ k 2 D = (1/3, 1/3) is observed. The intermediate state is a partially ordered 120° structure which is induced by thermal fluctuation.
Synthesis, structures, and phase transitions of barium bismuth iridium oxide perovskites Ba2BiIrO6 and Ba3BiIr2O9
Publisher: Elsevier BV
Date: 03-2010
Structural Transformation in Inverse-Perovskite REPt3B (RE = Sm and Gd–Tm) Associated with Large Volume Reduction
Publisher: American Chemical Society (ACS)
Date: 05-07-2017
DOI: 10.1021/ACS.INORGCHEM.7B01131
Abstract: In this work, we report the structural phase transformation of tetragonal inverse-perovskite REPt
The interplay of microstructure and magnetism in La 3 Ni 2 SbO 9
Publisher: Elsevier BV
Date: 12-2014
Correlated Migration Invokes Higher Na+‐Ion Conductivity in NaSICON‐Type Solid Electrolytes
Publisher: Wiley
Date: 10-2019
Insights into the structural variations in SmNb1−xTaxO4 and HoNb1−xTaxO4 combined experimental and computational studies
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1DT01051D
Abstract: The impact of Ta doping on two orthoniobates SmNbO 4 and HoNbO 4 has been studied using a combination of high-resolution powder diffraction and Density-Functional Theory calculations.
Quantified Zero Thermal Expansion in Magnetic R2Fe17-Based Intermetallic Compounds (R = Rare Earth)
Publisher: American Chemical Society (ACS)
Date: 29-05-2023
Machine learning prediction of activation energy in cubic Li-argyrodites with hierarchically encoding crystal structure-based (HECS) descriptors
Publisher: Elsevier BV
Date: 07-2021
Nonstoichiometry in Strontium Uranium Oxide: Understanding the Rhombohedral–Orthorhombic Transition in SrUO4
Publisher: American Chemical Society (ACS)
Date: 29-08-2016
DOI: 10.1021/ACS.INORGCHEM.6B01391
Abstract: In situ neutron and synchrotron X-ray diffraction studies demonstrate that SrUO4 acts as an oxygen transfer agent, forming oxygen vacancies under both oxidizing and reducing conditions. Two polymorphs of SrUO4 are stable at room temperature, and the transformation between these is observed to be associated with thermally regulated diffusion of oxygen ions, with partial reduction of the U(6+) playing a role in both the formation of oxygen deficient α-SrUO4-δ and its subsequent transformation to stoichiometric β-SrUO4. This is supported by ab initio calculations using density functional theory calculations. The oxygen vacancies play a critical role in the first order transition that SrUO4 undergoes near 830 °C. The changes in the oxidation states and U geometry associated with the structural phase transition have been characterized using X-ray absorption spectroscopy, synchrotron X-ray diffraction, and neutron diffraction.
High-pressure behavior and equations of state of the cobaltates YBaCo4O7, YBa
Publisher: Elsevier BV
Date: 12-2012
Structural, electrical, magnetic, and optical properties of iron-based ladder compounds
BaFe 2
Publisher:
American Physical Society (APS)
Date:
07-2020
Publisher: American Physical Society (APS)
Date: 07-2020
Magnetic properties of the quasicrystal approximant
Au 65 Ga<
Publisher: American Physical Society (APS)
Date: 31-05-2023
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