Materials Data on Cs2LiV3F12 by Materials Project

Abstract

Cs2LiV3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are three shorter (3.13 Å) and three longer (3.39 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. All Li–F bond lengths are 2.09 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.91 Å) and four longer (2.02 Å) V–F bond length. There are two 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+, one Li1+, and one V3+ atom.