Materials Data on CsVZnF6 by Materials Project

Abstract

CsVZnF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.24–3.30 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.01 Å) and four longer (2.10 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Zn2+ atom.