Resolving the structure of V3O7·H2O and Mo‐substituted V3O7·H2O

Vanadate compounds, such as V3O7·H2O, are of high interest due to their versatile applications as electrode material for metal‐ion batteries. In particular, V3O7·H2O can insert different ions such as Li+, Na+, K+, Mg2+ and Zn2+. In that case, well resolved crystal structure data, such as crystal uni...

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Bibliographic Details
Published in:Acta crystallographica Section B, Structural science, crystal engineering and materials Structural science, crystal engineering and materials, 2022-08, Vol.78 (4), p.637-642
Main Authors: Schoiber, Jürgen, Söllinger, Daniela, Baran, Volodymyr, Diemant, Thomas, Redhammer, Günther J., Behm, R. Jurgen, Pokrant, Simone
Format: Article
Language:English
Subjects:
Batteries
Crystal structure
Crystallography
electrode material
Electrode materials
hydrated vanadate
Ions
Molybdenum
Oxidation
Parameters
powder neutron diffraction
powder X‐ray diffraction
Research Papers
Substitutes
Valence
Vanadium
vanadium oxide
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Summary:Vanadate compounds, such as V3O7·H2O, are of high interest due to their versatile applications as electrode material for metal‐ion batteries. In particular, V3O7·H2O can insert different ions such as Li+, Na+, K+, Mg2+ and Zn2+. In that case, well resolved crystal structure data, such as crystal unit‐cell parameters and atom positions, are needed in order to determine the structural information of the inserted ions in the V3O7·H2O structure. In this work, fundamental crystallographic parameters, i.e. atomic displacement parameters, are determined for the atoms in the V3O7·H2O structure. Furthermore, vanadium ions were substituted by molybdenum in the V3O7·H2O structure [(V2.85Mo0.15)O7·H2O] and the crystallographic positions of the molybdenum ions and their oxidation state are elucidated. This work provides detailed crystal structure data for V3O7·H2O. Furthermore, it gives insight into Mo‐substituted V3O7·H2O.
ISSN:2052-5206
2052-5192
2052-5206
DOI:10.1107/S2052520622006473