Materials Data on Li2CuF4 by Materials Project

Abstract

Li2CuF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.92–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom.