Materials Data on Li6VF8 by Materials Project
Li6VF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Li–F bond lengths are 2.10 Å. V2+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All V–F bond lengths are 2.07 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V2+ atom to form FLi4V square pyramids that share corners with nine equivalent FLi4V square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4V square pyramids. In the second F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4V square pyramids. The corner-sharing octahedral tilt angles are 0°.