Materials Data on Li6VCl8 by Materials Project

Abstract

Li6VCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent VCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Li–Cl bond lengths are 2.58 Å. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All V–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Li1+ and one V2+ atom to form ClLi4V square pyramids that share corners with nine equivalent ClLi4V square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4V square pyramids. In the second Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4V square pyramids. The corner-sharing octahedral tilt angles are 0°.