Materials Data on LiCu2F5 by Materials Project

Abstract

LiCu2F5 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.48 Å) Li–F bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu2+ atom.