DOI: 10.17188/1291701
title: Materials Data on Li5CuF6 by Materials Project

description: Li5CuF6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–F bond distances ranging from 2.01–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with eight LiF6 octahedra, an edgeedge with one CuF6 octahedra, edges with eight LiF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Li–F bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Li–F bond distances ranging from 1.97–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Li–F bond distances ranging from 1.99–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with ten LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with four LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with ten LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with four LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with eight LiF6 octahedra, an edgeedge with one CuF6 octahedra, edges with five LiF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the ninth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve LiF6 octahedra, edges with six LiF6 octahedra, and faces with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–F bond distances ranging from 2.07–2.18 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with twelve LiF6 octahedra, edges with six LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 2.21–2.28 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with nine LiF6 octahedra, edges with nine LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Cu–F bond distances ranging from 2.18–2.28 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the third F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the fourth F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the ninth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom.