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0000-0003-2205-3106
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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)
Inorganic Chemistry | Solid State Chemistry | Materials Engineering | Solid State Chemistry | Structural Chemistry and Spectroscopy | Functional Materials | Condensed Matter Physics—Electronic And Magnetic Properties; | Surfaces and Structural Properties of Condensed Matter | Electronic and Magnetic Properties of Condensed Matter; Superconductivity | Ceramics | Inorganic chemistry | Metals and Alloy Materials | Condensed Matter Physics—Structural Properties | Solid state chemistry | Inorganic Green Chemistry | Materials Engineering Not Elsewhere Classified | Electronic and magnetic properties of condensed matter; superconductivity | Bioinorganic chemistry | Mineralogy and Crystallography | Physical Chemistry of Materials | Mineralogy And Crystallography | Functional materials | Physical Chemistry not elsewhere classified | Compound Semiconductors | Catalysis and Mechanisms of Reactions | Physical Chemistry (Incl. Structural) |
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in the Chemical Sciences | Chemical sciences | Physical sciences | Energy Storage (excl. Hydrogen) | Expanding Knowledge in the Physical Sciences | Ceramics | Inorganic industrial chemicals | Ceramics | Other | Expanding Knowledge in Technology | Energy Conservation and Efficiency not elsewhere classified | Renewable Energy not elsewhere classified | Management of Greenhouse Gas Emissions from Electricity Generation | Biological sciences | Earth sciences | Integrated Circuits and Devices | Manufactured products not elsewhere classified | Basic Metal Products (incl. Smelting, Rolling, Drawing and Extruding) not elsewhere classified | Hydrogen Production from Renewable Energy | Ceramics, glass and industrial mineral products | Solar-Photovoltaic Energy | "Stone, ceramics and clay materials" |
Related Links
Publications
Liquid-like Ionic Diffusion in Solid Bismuth Oxide Revealed by Coherent Quasielastic Neutron Scattering
Publisher: American Chemical Society (ACS)
Date: 17-08-2017
Solution and refinement of the crystal structure of Bi 7 Ta 3 O 18
Publisher: International Union of Crystallography (IUCr)
Date: 04-1999
DOI: 10.1107/S0108768198011148
Abstract: The structure of heptabismuth tritantalum octadecaoxide, Bi 7 Ta 3 O 18 , has been solved and refined using single-crystal X-ray diffraction data collected at a synchrotron source in conjunction with unit-cell and symmetry information derived from electron diffraction. The space-group symmetry is triclinic C 1 but is very close to monoclinic C 2/ m . A twin component observed during data collection was successfully modelled in the refinement. The C 2/ m prototype fitted all the Rietveld-refinable features of a medium-resolution neutron powder diffraction pattern. The metal-atom array is approximately face-centred cubic (fluorite type), punctuated by regularly spaced displacement faults perpendicular to the [111] fluorite direction every 2.5 fluorite unit cells. The metal-atom populations and O-atom positions are fully ordered. The Ta 5+ cations are octahedrally coordinated, with TaO 6 octahedra forming columns. The remaining O atoms occupy distorted fluorite positions. The Bi 3+ cations occupy octahedral, square pyramidal or trigonal prismatic sites within the O-atom array strain in the latter coordination environment appears to be responsible for the lowering of symmetry from monoclinic to triclinic.
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.
Synthesis and structure refinement of a new type of layered intergrowth phase: Sb 3+ x Nb 3− x TiO 14 and Sb 3+ x Ta 3− x TiO 14
Publisher: International Union of Crystallography (IUCr)
Date: 12-1996
DOI: 10.1107/S0108768196008075
Abstract: Attempts to synthesize Sb-based analogues of the known Bi-based Aurivillius phase, Bi 3 TiNbO 9 , have led to the discovery of an isomorphous pair of a new type of layered intergrowth phase of general stoichiometry Sb 3+ x Nb 3− x TiO 14 and Sb 3+ x Ta 3− x TiO 14 . Electron diffraction proved essential for the initial recognition and structural characterization of these phases. The structures of Sb 3+ x Nb 3− x TiO 14 , x = 0.89, and Sb 3+ x Ta 3− x TiO 14 , x = 1.26, are reported. The structures are described as ordered intergrowths of β -Sb 2 O 4 -type and Sb 2 O 5 -type structures, with Nb V /Ta V substituting for Sb V in the former and Nb V /Ta V /Ti IV substituting for Sb V in the latter.
MOF-derived carbon-encapsulated cobalt sulfides orostachys-like micro/nano-structures as advanced anode material for lithium ion batteries
Publisher: Elsevier BV
Date: 11-2018
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.
Phononic Structure Engineering: the Realization of Einstein Rattling in Calcium Cobaltate for the Suppression of Thermal Conductivity.
Publisher: Springer Science and Business Media LLC
Date: 26-07-2016
DOI: 10.1038/SREP30530
Abstract: Phonons in condensed matter materials transmit energy through atomic lattices as coherent vibrational waves. Like electronic and photonic properties, an improved understanding of phononic properties is essential for the development of functional materials, including thermoelectric materials. Recently, an Einstein rattling mode was found in thermoelectric material Na 0.8 CoO 2 , due to the large displacement of Na between the [CoO 2 ] layers. In this work, we have realized a different type of rattler in another thermoelectric material Ca 3 Co 4 O 9 by chemical doping, which possesses the same [CoO 2 ] layer as Na 0.8 CoO 2 . It remarkably suppressed the thermal conductivity while enhancing its electrical conductivity. This new type of rattler was investigated by inelastic neutron scattering experiments in conjunction with ab-initio molecular dynamics simulations. We found that the large mass of dopant rather than the large displacement is responsible for such rattling in present study, which is fundamentally different from skutterudites, clathrates as well as Na analogue. We have also tentatively studied the phonon band structure of this material by DFT lattice dynamics simulation, showing the relative contribution to phonons in the distinct layers of Ca 3 Co 4 O 9.
Magnetic structure of Sr2Fe2O5 brownmillerite by single-crystal Mössbauer spectroscopy
Publisher: Elsevier BV
Date: 09-2013
In-situ synthesis of Ni–Co–S nanoparticles embedded in novel carbon bowknots and flowers with pseudocapacitance-boosted lithium ion storage
Publisher: IOP Publishing
Date: 12-02-2019
Abstract: We design a facile approach to prepare a bimetallic transition-metal-sulphide-based 3D hierarchically-ordered porous electrode based on bimetallic metal-organic frameworks (Ni-Co-MOFs) by using confinement growth and in-situ sulphurisation techniques. In the novel resulting architectures, Ni-Co-S nanoparticles are confined in bowknot-like and flower-like carbon networks and are mechanically isolated but electronically well-connected, where the carbon networks with a honeycomb-like feature facilitate electron transfer with uninterrupted conductive channels from all sides. Moreover, these hierarchically-ordered porous structures together with internal voids can accommodate the volume expansion of the embedded Ni-Co-S nanoparticles. The pseudocapacitive behaviours displayed in the NCS@CBs and NCS@CFs occupied a significant portion in the redox processes. Because of these merits, both the as-built bowknot and flower networks show excellent electrochemical properties for lithium storage with superior rate capability and robust cycling stability (994 mAh g
Crystal and Magnetic Structures of Monoclinic FeOHSO4
Publisher: American Chemical Society (ACS)
Date: 10-2021
Bimetallic metal-organic frameworks derived Ni-Co-Se@C hierarchical bundle-like nanostructures with high-rate pseudocapacitive lithium ion storage
Publisher: Elsevier BV
Date: 02-2019
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.
The fluorite-pyrochlore transformation of Ho2-yNd yZr2O7
Publisher: Elsevier BV
Date: 08-2011
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
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.
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.
Single-crystal structure ofHoBaCo 4
Publisher: American Physical Society (APS)
Date: 18-02-2009
Structures of Bi 14 WO 24 and Bi 14 MoO 24 from neutron powder diffraction data
Publisher: International Union of Crystallography (IUCr)
Date: 06-1999
DOI: 10.1107/S0108768198014086
Abstract: The (isomorphous) structures of Bi 14 WO 24 , tetradecabismuth tungsten tetracosaoxide, and Bi 14 MoO 24 , tetradecabismuth molybdenum tetracosaoxide, have been solved and refined using neutron powder diffraction data in the space group I 4/ m . The metal-atom array is fully ordered in terms of composition, and in terms of atomic positions deviates only slightly from a fluorite-type δ-Bi 2 O 3 -related parent structure. Three independent O-atom sites (accounting for 70 out of 78 O atoms in the unit cell) are also very close to fluorite-type parent positions. The remaining two O-atom sites, which coordinate W, exhibit partial occupancies and displacive disorder, neither of which could be better modelled by lowering of symmetry. The W site is coordinated by four O atoms in highly distorted tetrahedral coordination, the tetrahedron necessarily being orientationally disordered on that site. Nonetheless, the structure appears to be chemically reasonable.
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.
Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
Publisher: American Chemical Society (ACS)
Date: 26-08-2013
DOI: 10.1021/CM401657C
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.
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.
Structure Evolution of Na2O2 from Room Temperature to 500 °C
Publisher: American Chemical Society (ACS)
Date: 21-09-2020
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.
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.
Magnetic structures of βI-Li2CoSiO4 and γ0-Li2MnSiO4: Crystal structure type vs. magnetic topology
Publisher: Elsevier BV
Date: 08-2014
Synthesis and crystal structures of two polymorphs of Li4–2Mg1+TeO6
Publisher: Elsevier BV
Date: 07-2020
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.
Selective Interstitial Hydration Explains Anomalous Structural Distortions and Ionic Conductivity in 6H-Ba4Ta2O9·1/2H2O
Publisher: American Chemical Society (ACS)
Date: 20-03-2023
In situ growth of ZnO nanodots on carbon hierarchical hollow spheres as high-performance electrodes for lithium-ion batteries
Publisher: Elsevier BV
Date: 02-2018
Neutron diffraction study of diffuse scattering in Cu2−δSe superionic compounds
Publisher: Elsevier BV
Date: 05-2011
Nickel Metaphosphate as a Conversion Positive Electrode for Lithium‐Ion Batteries
Publisher: Wiley
Date: 24-09-2020
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.
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Nb2O9
Publisher: American Chemical Society (ACS)
Date: 05-08-2009
DOI: 10.1021/CM901644E
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
Single-Crystal Neutron Diffraction Study of Superstructure Ordering and Domain Behaviour in Brownmillerite-Type Ca2Fe2O5
Publisher: CSIRO Publishing
Date: 2014
DOI: 10.1071/CH14358
Abstract: We show that large single crystals of brownmillerite-type Ca2Fe2O5 can be grown using the floating-zone method under ambient pressure conditions, provided that the feed rods are pre-annealed to a very high density. Neutron diffraction data collected from these crystals show the emergence of a long-range ordered incommensurate phase at high temperature. The observation of this phase for the first time using neutrons proves that the incommensurate ordering of tetrahedral chains upon heating Ca2Fe2O5 is a truly long-range and bulk phenomenon. The results are used to compare and contrast the structures of Ca2Fe2O5 and Sr2Fe2O5, and are consistent with experimental observations of significantly higher oxide ionic conduction in the latter material.
Soft ferromagnetism in mixed valence Sr1−xLaxTi0.5Mn0.5O3 perovskites
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C3DT53406E
Abstract: The structural, magnetic and electrical properties of the mixed Ti–Mn oxides Sr 1−x La x Ti 0.5 Mn 0.5 O 3 (0 ≤ x ≤ 0.5) are reported.
Polymer brush-grafted cellulose nanocrystals for the synthesis of porous carbon-coated titania nanocomposites
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3PY00194F
Abstract: Polymer brush-grafted cellulose nanocrystals can be used as rod-like nanoreactors to produce carbon-coated titania nanocomposites for battery anodes.
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
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.
Hydrogen-bonding 2D coordination polymer for enzyme-free electrochemical glucose sensing
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CE00240J
Abstract: Regular detection of blood glucose levels is a critical indicator for effective diabetes management.
Oxide Ion Conductivity, Phase Transitions, and Phase Separation in Fluorite-Based Bi38-xMo7+xO78+1.5x
Publisher: American Chemical Society (ACS)
Date: 14-07-2010
DOI: 10.1021/CM101324N
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
Block copolymer‐directed synthesis of porous anatase for lithium‐ion battery electrodes
Publisher: Wiley
Date: 23-12-2018
DOI: 10.1002/POLA.29312
Structure of BiRe2 O6 re-investigated using single-crystal neutron Laue diffraction
Publisher: IOP Publishing
Date: 11-2010
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.
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 .
Order, Disorder, and Dynamics in Brownmillerite Sr
Publisher: American Chemical Society (ACS)
Date: 23-08-2019
DOI: 10.1021/ACS.INORGCHEM.9B01846
Abstract: The room-temperature structure of brownmillerite-type Sr
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
Striped magnetic ground state of the kagome lattice in
Fe 4 S
Publisher: American Physical Society (APS)
Date: 15-11-2017
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
Rational Design of a Commensurate (3 + 3)-D Modulated Structure within the Fast-Ion Conducting Stabilized δ-Bi2 O3 Series
Publisher: American Chemical Society (ACS)
Date: 16-10-2017
Neutron scattering study of short-range correlations and ionic diffusion in copper selenide
Publisher: Springer Science and Business Media LLC
Date: 04-11-2010
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Publisher: American Chemical Society (ACS)
Date: 18-12-2009
DOI: 10.1021/CM903170T
Insights into the high voltage layered oxide cathode materials in sodium-ion batteries: Structural evolution and anion redox
Publisher: Elsevier BV
Date: 2021
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.
Multiple Competing Magnetic Interactions in Na4Ni7(PO4)6
Publisher: American Chemical Society (ACS)
Date: 22-07-2019
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
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
Structure Refinements of the Layered Intergrowth Phases SbIIISbV x A 1−x
Publisher: International Union of Crystallography (IUCr)
Date: 12-1997
DOI: 10.1107/S0108768197007787
Abstract: The structures of the layered intergrowth phases Sb III Sb^{\\rm V}_x A l-xTiO 6 ( x \\simeq 0, A = Ta, Nb) have been refined by the Rietveld method, using X-ray diffraction data obtained using a synchrotron source. The starting models for these structures were derived from those of Sb^{\\rm III}_3Sb^{\\rm V}_x A 3−x TiO 14 ( x = 1.26, A = Ta and x = 0.89, A = Nb), previously solved by single-crystal X-ray diffraction. There were no significant differences between the derived models and the final structures, validating the approach used to obtain the models and confirming that the n = 1 and n = 3 members of the family, Sb^{\\rm III}_nSb^{\\rm V}_x A n−x TiO 4 n +2 are part of a structurally homologous series.
A reinterpretation of the structural and magnetic properties of La1−xNaxSrMn2O5+δ (0.1 ≤ x ≤ 0.3)
Publisher: Elsevier BV
Date: 2017
A spectroscopic and electrochemical investigation of a tetrathiafulvalene series of metal–organic frameworks
Publisher: Elsevier BV
Date: 11-2018
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.
Growth of LiCoO2 Single Crystals by the TSFZ Method
Publisher: American Chemical Society (ACS)
Date: 08-11-2019
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
Squeezing electrons out of 6s2 lone-pairs in perovskite-type oxides
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8CC09608B
Abstract: Unit cell volume collapse in Ba 2 BiRuO 6 , Ba 2 BiIrO 6 and Ba 2 BiOsO 6 when Bi( iii ) is oxidised to Bi( v ) by external applied pressure.
Zig-zag magnetic ordering in honeycomb-layered Na3Co2SbO6
Publisher: Elsevier BV
Date: 11-2016
Magnetic ordering in the rhombohedral α-DyGa3
Publisher: Elsevier BV
Date: 05-2022
Structure and crystal chemistry of fluorite-related Bi38Mo7O78 from single crystal X-ray diffraction and ab initio calculations
Publisher: Elsevier BV
Date: 06-2009
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
Manganese Metaphosphate Mn(PO3)2 as a High‐Performance Negative Electrode Material for Lithium‐Ion Batteries
Publisher: Wiley
Date: 07-2020
Effects of Mixed Valency in an Fe-Based Framework: Coexistence of Slow Magnetic Relaxation, Semiconductivity, and Redox Activity
Publisher: American Chemical Society (ACS)
Date: 03-03-2020
Toward a Reversible Mn4+/Mn2+ Redox Reaction and Dendrite‐Free Zn Anode in Near‐Neutral Aqueous Zn/MnO2 Batteries via Salt Anion Chemistry
Publisher: Wiley
Date: 06-07-2020
Coexistence of ferroelectricity and magnetism in transition-metal-doped n = 3 Aurivillius phases
Publisher: IOP Publishing
Date: 06-12-2007
An unconventional method for measuring the Tc L3-edge of technetium compounds
Publisher: International Union of Crystallography (IUCr)
Date: 10-2014
DOI: 10.1107/S1600577514014891
Abstract: Tc L 3 -edge XANES spectra have been collected on powder s les of SrTcO 3 (octahedral Tc 4+ ) and NH 4 TcO 4 (tetrahedral Tc 7+ ) immobilized in an epoxy resin. Features in the Tc L 3 -edge XANES spectra are compared with the pre-edge feature of the Tc K -edge as well as other 4 d transition metal L 3 -edges. Evidence of crystal field splitting is obvious in the Tc L 3 -edge, which is sensitive to the coordination number and oxidation state of the Tc cation. The Tc L 3 absorption edge energy difference between SrTcO 3 (Tc 4+ ) and NH 4 TcO 4 (Tc 7+ ) shows that the energy shift at the Tc L 3 -edge is an effective tool for studying changes in the oxidation states of technetium compounds. The Tc L 3 -edge spectra are compared with those obtained from Mo and Ru oxide standards with various oxidation states and coordination environments. Most importantly, fitting the Tc L 3 -edge to component peaks can provide direct evidence of crystal field splitting that cannot be obtained from the Tc K -edge.
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).
Three-layer Aurivillius phases containing magnetic transition metal cations: Bi2-xSr2+x(Nb,Ta)2+xM1-xO12, M=Ru4+, Ir4+, Mn4+, x≈0.5
Publisher: Elsevier BV
Date: 2007
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.
A review of bismuth-rich binary oxides in the systems Bi2O3-Nb2O5, Bi2O3-Ta2O5, Bi2O3-MoO3, and Bi2O3-WO3
Publisher: Elsevier BV
Date: 04-1998
Structure, crystal chemistry and thermal evolution of the δ-Bi2O3-related phase Bi9ReO17
Publisher: Elsevier BV
Date: 09-2009
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
Expanded Chemistry and Proton Conductivity in Vanadium-Substituted Variants of γ-Ba4Nb2O9
Publisher: American Chemical Society (ACS)
Date: 09-09-2021
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.
Defects and disorder in apatite-type silicate oxide ion conductors: implications for conductivity
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2TA02328H
Abstract: Extensive diffuse scatter observed by single crystal neutron diffraction was modelled to gain insight into structural distortions in apatite-type lanthanum silicate.
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.
A (3+3)-Dimensional Hypercubic Oxide-Ionic Conductor: Type II Bi2O3-Nb2O5
Publisher: American Chemical Society (ACS)
Date: 18-04-2013
DOI: 10.1021/JA3109328
Abstract: The high-temperature cubic form of bismuth oxide, δ-Bi2O3, is the best intermediate-temperature oxide-ionic conductor known. The most elegant way of stabilizing δ-Bi2O3 to room temperature, while preserving a large part of its conductivity, is by doping with higher valent transition metals to create wide solid-solutions fields with exceedingly rare and complex (3 + 3)-dimensional incommensurately modulated "hypercubic" structures. These materials remain poorly understood because no such structure has ever been quantitatively solved and refined, due to both the complexity of the problem and a lack of adequate experimental data. We have addressed this by growing a large (centimeter scale) crystal using a novel refluxing floating-zone method, collecting high-quality single-crystal neutron diffraction data, and treating its structure together with X-ray diffraction data within the superspace symmetry formalism. The structure can be understood as an "inflated" pyrochlore, in which corner-connected NbO6 octahedral chains move smoothly apart to accommodate the solid solution. While some oxide vacancies are ordered into these chains, the rest are distributed throughout a continuous three-dimensional network of wide δ-Bi2O3-like channels, explaining the high oxide-ionic conductivity compared to commensurately modulated phases in the same pseudobinary system.
Stability and range of the type II Bi1 − x Wx O1.5 + 1.5x solid solution
Publisher: Elsevier BV
Date: 10-2017
Type II Bi1 - x Wx O1.5 + 1.5 : a (3 + 3)-dimensional commensurate modulation that stabilizes the fast-ion conducting delta phase of bismuth oxide
Publisher: International Union of Crystallography (IUCr)
Date: 12-2015
DOI: 10.1107/S2052520615018351
Abstract: The Type II phase in the Bi 1 − x W x O 1.5 + 1.5 x system is shown to have a (3 + 3)-dimensional modulated δ-Bi 2 O 3 -related structure, in which the modulation vector ∊ `locks in' to a commensurate value of 1/3. The structure was refined in a 3 × 3 × 3 supercell against single-crystal Laue neutron diffraction data. Ab initio calculations were used to test and optimize the local structure of the oxygen sublattice around a single mixed Bi/W site. The underlying crystal chemistry was shown to be essentially the same as for the recently refined (3 + 3)-dimensional modulated structure of Type II Bi 1 − x Nb x O 1.5 + x (Ling et al. , 2013), based on a transition from fluorite-type to pyrochlore-type via the appearance of W 4 O 18 `tetrahedra of octahedra' and chains of corner-sharing WO 6 octahedra along 〈110〉 F directions. The full range of occupancies on this mixed Bi/W site give a hypothetical solid-solution range bounded by Bi 23 W 4 O 46.5 ( x = 0.148) and Bi 22 W 5 O 48 ( x = 0.185), consistent with previous reports and with our own synthetic and analytical results.
Phase diagram, chemical stability and physical properties of the solid-solution Ba4Nb2−xTaxO9
Publisher: Elsevier BV
Date: 10-2011
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.
Oxygen Dynamics in Transition Metal-Doped Bismuth Oxides
Publisher: American Chemical Society (ACS)
Date: 24-02-2005
Interfacial Reactions between Lithium and Grain Boundaries from Anatase TiO2 -TUD-1 Electrodes in Lithium-Ion Batteries with Enhanced Capacity Retention
Publisher: American Chemical Society (ACS)
Date: 26-03-2020
Antiferroelectric modulations in Sb2WO6 and Sb2MoO6
Publisher: International Union of Crystallography (IUCr)
Date: 08-1996
DOI: 10.1107/S0108768196003813
Abstract: The structure of Sb 2 WO 6 [ M r = 523.4, triclinic, F {\bar 1}, a = 11.132 (1), b = 9.896 (4), c = 18.482 (7) Å, α = 90.20 (4), β 96.87 (8), γ = 90.21 (5)°, D x = 6.88 g cm −3 , Z = 16, Mo K α, λ = 0.7107 Å, μ = 338.5 cm −1 , F (000) = 3536] has been refined as an enlarged 2 a × 2 b × 2 c F -centred superstructure of the previously reported structure [Castro, Millan, Enjalbert, Snoeck & Galy (1994). Mat. Res. Bull. 29 , 871–879] refined in the space group P 1. The re-refinement follows the observation, initially by TEM, of satellite reflections at G ± ½(111)*, where G represents a reflection of the P 1 reciprocal lattice. A final value of 0.040 for R 1 = Σ h || F obs ( h )| − | F calc ( h )||/Σ h || F obs ( h )| was obtained for 3316 merged reflections with I ( h ) 3 σ [ I ( h )], compared with R 1 = 0.12 for the previous refinement. The refined structure is described in terms of an antiferroelectric modulation of a P 12 1 / a 1 underlying parent structure in the original setting. Twinning of the crystal was successfully modelled in the refinement. Synthesis of the previously unknown phase Sb 2 MoO 6 [ M r = 435.5, triclinic, F {\bar 1}, a = 10.758 (1), b = 9.673 (2), c = 17.57 (1) Å, α = 90.00 (5), β = 96.98 (3), γ = 90.05 (2)°, Z = 16, D x = 4.97 g cm −3 ] is also reported, along with evidence for its isostructuralism with Sb 2 WO 6 .
Modeling and Rietveld-Refinement of the Crystal Structure of Bi4Ta2O11Based on That of Bi7Ta3O18
Publisher: Elsevier BV
Date: 1999
Tunable Polymer Nanoreactors from RAFT Polymerization-Induced Self-Assembly: Fabrication of Nanostructured Carbon-Coated Anatase as Battery Anode Materials with Variable Morphology and Porosity
Publisher: American Chemical Society (ACS)
Date: 23-02-2023
Integrated Polyphenol-Based Hydrogel Templating Method for Functional and Structured Oxidic Nanomaterials
Publisher: American Chemical Society (ACS)
Date: 06-2020
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.
Ga substitution and oxygen diffusion kinetics in Ca3Co 4O9+δ-based thermoelectric oxides
Publisher: American Chemical Society (ACS)
Date: 20-06-2013
DOI: 10.1021/JP403592S
Sillen–Aurivillius Intergrowth Phases as Templates for Naturally Layered Multiferroics
Publisher: American Chemical Society (ACS)
Date: 10-10-2012
DOI: 10.1021/CM302342V
A new tri-nuclear Cu-carbonate cluster utilizing CO2 as a C1-building block – reactive intermediates, a probable mechanism, and EPR and magnetic studies
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8DT04858D
Abstract: A simple copper–bipyridine complex can be used in the direct capture of atmospheric CO 2 for synthesis of a useful/complex material, under appropriate reaction conditions.
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
Synthesis and Structural Characterization of a New Family of Layered Intergrowth Phases Based on Antimony(III) Oxide
Publisher: Elsevier BV
Date: 08-1996
Dominant Kitaev interactions in the honeycomb materials Na3Co2SbO6 and Na2Co2TeO6
Publisher: American Physical Society (APS)
Date: 20-07-2022
Phase behavior and mixed ionic–electronic conductivity of Ba4Sb2O9
Publisher: Elsevier BV
Date: 03-2013
Alkali Metal-Modified P2 NaxMnO2: Crystal Structure and Application in Sodium-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 18-08-2020
Floating-zone growth of brownmillerite Sr2Fe2O5 and the observation of a chain-ordered superstructure by single-crystal neutron diffraction
Publisher: Elsevier BV
Date: 10-2012
Synthesis, electrochemistry and transition metal-doping of monoclinic Li4Ti5O12 and Na4Ti5O12
Publisher: Elsevier BV
Date: 10-2020
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.
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
Atomic Modulation Functions, Periodic Nodal Surfaces and the three-dimensional incommensurately modulated (1-x)Bi2O3 center dot xNb(2)O(5), 0.06 < x < 0.23, solid solution
Publisher: Walter de Gruyter GmbH
Date: 05-1999
DOI: 10.1524/ZKRI.1999.214.5.296
Abstract: Superspace group symmetry is used to parameterize the compositional and displacive degrees of freedom associated with the complex, three-dimensional incommensurately modulated (1 − x )Bi 2 O 3 · x Nb 2 O 5 , 0.06 x 0.23, type II solid solution. The metal and oxygen ion Atomic Modulation Functions are shown to be closely related to the so-called D Periodic Nodal Surface. The structural consequences of this shape for real three-dimensional physical space are spelt out and used to test the structural plausibility of previously proposed structural models.
Crystal structure and monoclinic distortion of glaserite-type Ba3MnSi2O8
Publisher: Elsevier BV
Date: 10-2018
Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba3BSb2O9, B=Mg, Ca, Sr, Ba
Publisher: Elsevier BV
Date: 03-2009
The crystal structure of Ca7Zr7Ta6O36 refined using synchrotron-radiation data
Publisher: International Union of Crystallography (IUCr)
Date: 06-1999
DOI: 10.1107/S0108768198014268
Abstract: Single-crystal X-ray diffraction data [synchrotron radiation λ = 1.2682 (4) Å] are used to solve and refine the crystal structure of heptacalcium hexatantalum heptazirconium hexatriacontaoxide, Ca 7 Zr 7 Ta 6 O 36 . The structure adopts space group Fddd with cell dimensions a = 36.394 (1), b = 7.3674 (5), c = 31.006 (2) Å. The structure was solved by direct methods. Refinement using 1299 unique reflections leads to final values of R = 0.031 and wR = 0.034. The refined metal-atom ordering scheme is far from fully ordered and reminiscent of the A / B metal-atom ordering characteristic of the pyrochlore structure type. Bond-valence sums are calculated to confirm the plausibility of the crystal chemistry of Ca 7 Zr 7 Ta 6 O 36 .
Energy and temperature dependence of rigid unit modes in AlPO 4 -5
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5CP01723H
Abstract: Rigid unit modes are shown to be dynamic within the AlPO 4 -5 structure down to low temperatures where the static time-averaged structure cannot provide a true physical solution.
Synthesis, structures, and phase transitions of barium bismuth iridium oxide perovskites Ba2BiIrO6 and Ba3BiIr2O9
Publisher: Elsevier BV
Date: 03-2010
Impact of Jahn-Teller active Mn3 + Publisher:
American Physical Society (APS)
Date:
19-03-2012
Publisher: American Physical Society (APS)
Date: 19-03-2012
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.
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.
Revisiting the cubic crystal structures of Sr4Nb2O9 and Sr5Nb2O10
Publisher: Elsevier BV
Date: 11-2021
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
Long- and short-range structure studies of KBT-KBZ solid-solutions using synchrotron radiation
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4DT03866E
Abstract: Synchrotron X-ray powder diffraction patterns of K 0.5 Bi 0.5 Ti 1−x Zr x O 3 (KBT-KBZ), showing the pseudocubic tetragonal region at all intermediate compositions in the solid-solution.
Mechanistic Insight into Energy‐Transfer Dynamics and Color Tunability of Na4CaSi3O9:Tb3+,Eu3+ for Warm White LEDs
Publisher: Wiley
Date: 20-03-2020
Abstract: In this work, a latent energy-transfer process in traditional Eu
Glass Transition in the Polaron Dynamics of Colossal Magnetoresistive Manganites
Publisher: American Physical Society (APS)
Date: 07-2002
Comment on “Structural and Mössbauer study of the brownmillerite oxides LaSrMn2−xFexO5 (0⩽x⩽0.5)”
Publisher: Elsevier BV
Date: 10-2014
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.
Lattice Disorder and Oxygen Migration Pathways in Pyrochlore and Defect-Fluorite Oxides
Publisher: American Chemical Society (ACS)
Date: 10-02-2021
Elucidation of the high-voltage phase in the layered sodium ion battery cathode material P3–Na0.5Ni0.25Mn0.75O2
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0TA06600A
Abstract: This research work reveals a fully desodiated phase, which might lead to higher voltage/capacity for sodium ion battery.
Conformational Dynamics in an Organic Ionic Plastic Crystal
Publisher: American Chemical Society (ACS)
Date: 16-05-2017
Abstract: Understanding the short-range molecular motions of organic ionic plastic crystals is critical for the application of these materials as solid-state electrolytes in electrochemical devices such as lithium batteries. However, the theory of short-range-motions was originally developed for simple molecular plastic crystals and does not take account of strong interionic interactions that are present in organic ionic plastic crystals. Here we report a fundamental investigation of the dynamic behavior of an archetypal ex le triethyl(methyl)phosphonium bis(fluorosulfonyl)amide ([P
Combined Experimental and Computational Study of Oxide Ion Conduction Dynamics in Sr2Fe2O5 Brownmillerite
Publisher: American Chemical Society (ACS)
Date: 22-07-2013
DOI: 10.1021/CM401278M
Local Structure Adaptations and Oxide Ionic Conductivity in the Type III Stability Region of (1 - X)Bi2 O3 · xNb2 O5
Publisher: American Chemical Society (ACS)
Date: 02-05-2018
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Northumbria University Newcastle Upon Tyne GB
Location: United Kingdom of Great Britain and Northern Ireland
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