Materials Data on LiCuF3 by Materials Project

Abstract

LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra, edges with three equivalent CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–F bond distances ranging from 1.92–2.09 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.