Materials Data on Li2CrF6 by Materials Project

Abstract

Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.04 Å) and four longer (2.08 Å) Li–F bond lengths. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.85 Å) and four longer (1.87 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.