Materials Data on LiCuF2 by Materials Project

Abstract

LiCuF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.92–2.05 Å. Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu1+ atom.