Materials Data on LiCu5F12 by Materials Project

Abstract

LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cu–F bond distances ranging from 1.94–2.08 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.01 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.20+ atoms.