Materials Data on Li2CuF6 by Materials Project

Abstract

Li2CuF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 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 46–54°. There are a spread of Li–F bond distances ranging from 2.03–2.06 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.87 Å) and two longer (1.89 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Cu atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Cu atom.