Materials Data on CsVWO6 by Materials Project

Abstract

CsVWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Cs–O bond distances ranging from 3.19–3.27 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There is two shorter (1.86 Å) and four longer (1.90 Å) V–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent VO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–73°. There is four shorter (1.92 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V5+, and one W6+ atom.