Materials Data on Li4CuF7 by Materials Project

Abstract

Li4CuF7 crystallizes in the monoclinic C2/c 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 five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 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 Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.