Materials Data on Li5FeOF5 by Materials Project
Li5FeOF5 is Caswellsilverite-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.04–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.19 Å. O2- is bonded to five Li1+ and one Fe2+ atom to form OLi5Fe octahedra that share corners with six FLi5Fe octahedra and edges with twelve FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the third F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°.