Resolving the structure of VO·HO and Mo-substituted VO·HO.

Vanadate compounds, such as VO·HO, are of high interest due to their versatile applications as electrode material for metal-ion batteries. In particular, VO·HO can insert different ions such as Li, Na, K, Mg and Zn. 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 VO·HO structure. In this work, fundamental crystallographic parameters, i.e. atomic displacement parameters, are determined for the atoms in the VO·HO structure. Furthermore, vanadium ions were substituted by molybdenum in the VO·HO structure [(VMo)O·HO] and the crystallographic positions of the molybdenum ions and their oxidation state are elucidated.