Materials Data on Li2Cu3F8 by Materials Project

Abstract

Li2Cu3F8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.93 Å) and three longer (1.94 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.98–2.16 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cu2+ atoms.