Materials Data on LiCu2F6 by Materials Project

Abstract

LiCu2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm 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 octahedral tilt angles are 51°. There are four shorter (2.03 Å) and two longer (2.05 Å) Li–F bond lengths. Cu+2.50+ is bonded to six F1- atoms to form CuF6 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 47–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms.