Materials Data on Li4CuF7 by Materials Project

Abstract

Li4CuF7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra and corners with six equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.78 Å) and three longer (1.90 Å) Li–F bond length. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with twelve equivalent LiF4 tetrahedra. All Cu–F bond lengths are 1.95 Å. There are two 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 tetrahedral geometry to four equivalent Li1+ atoms.