Materials Data on Li2Cu3F7 by Materials Project

Abstract

Li2Cu3F7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.97 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.99 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with two equivalent CuF5 trigonal bipyramids, and edges with three equivalent CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.98–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four equivalent Cu+1.67+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+1.67+ atom.