Materials Data on Li4CuF5 by Materials Project
Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi5Cu octahedra and edges with twelve FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of F–Li bond distances ranging from 1.99–2.15 Å.