Materials Data on Li2CuF4 by Materials Project

Abstract

Li2CuF4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–F bond distances ranging from 2.07–2.12 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.