Materials Data on Li2Cu2F5 by Materials Project

Abstract

Li2Cu2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent LiF4 tetrahedra, corners with four equivalent CuF5 trigonal bipyramids, and edges with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. Cu+1.50+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with five equivalent CuF5 trigonal bipyramids, and edges with two equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 2.00–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.50+ atoms. In the third F1- site, F1- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the fourth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms.