Materials Data on Cs2LiVO4 by Materials Project

Abstract

Cs2LiVO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.20 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom.