DOI: 10.17188/1296125
title: Materials Data on Li7CoOF7 by Materials Project

description: Li7CoOF7 is alpha Po-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiF6 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 2.05–2.18 Å. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CoO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. Both Li–O bond lengths are 2.01 Å. There are two shorter (2.14 Å) and two longer (2.16 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiO2F4 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CoO2F4 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–F bond distances ranging from 2.02–2.09 Å. Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six LiO2F4 octahedra, edges with two equivalent CoO2F4 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. Both Co–O bond lengths are 1.96 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) Co–F bond lengths. O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form OLi4Co2 octahedra that share corners with six FLi4Co2 octahedra, edges with two equivalent OLi4Co2 octahedra, and edges with ten FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Co2+ atom to form FLi5Co octahedra that share corners with six FLi5Co octahedra, edges with two equivalent OLi4Co2 octahedra, and edges with ten FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six FLi5Co octahedra, edges with two equivalent OLi4Co2 octahedra, and edges with ten FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form FLi4Co2 octahedra that share corners with two equivalent FLi6 octahedra, corners with four equivalent OLi4Co2 octahedra, edges with two equivalent OLi4Co2 octahedra, and edges with ten FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent OLi4Co2 octahedra, corners with four equivalent FLi6 octahedra, and edges with twelve FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six FLi4Co2 octahedra and edges with twelve FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.