Materials Data on VWO4 by Materials Project

Abstract

VWO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra, corners with six equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of W–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V5+ and one W3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent W3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V5+ and one W3+ atom.