Materials Data on Li6CuF8 by Materials Project

Abstract

Li6CuF8 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 CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first 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 FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu square pyramids.