Materials Data on LiCoCuF6 by Materials Project

Abstract

LiCoCuF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one CoF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Co–F bond distances ranging from 1.87–2.02 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Cu–F bond distances ranging from 1.92–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Cu2+ atom.