Materials Data on LiCu3F7 by Materials Project

Abstract

LiCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Li–F bond distances ranging from 2.15–2.47 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Cu–F bond distances ranging from 1.91–2.40 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cu–F bond distances ranging from 1.89–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms.