Materials Data on CsVTeO6 by Materials Project
CsVTeO6 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 TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 32–74°. There is two shorter (1.85 Å) and four longer (1.92 Å) V–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent VO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There is four shorter (1.93 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Te6+ 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 2-coordinate geometry to one Cs1+, one V5+, and one Te6+ atom.