DOI: 10.17188/1296202
title: Materials Data on Li4Co3(OF3)2 by Materials Project

description: Li4Co3(OF3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with four CoO2F4 octahedra, edges with five CoO2F4 octahedra, and edges with six LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are one shorter (2.07 Å) and one longer (2.26 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.12 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with five CoO2F4 octahedra, edges with four CoO2F4 octahedra, and edges with six LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 2.03–2.31 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six LiO2F4 octahedra, edges with four CoO2F4 octahedra, and edges with six LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. Both Co–O bond lengths are 2.03 Å. There are a spread of Co–F bond distances ranging from 2.10–2.17 Å. In the second Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with six LiO2F4 octahedra, edges with four equivalent CoO2F4 octahedra, and edges with six LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. Both Co–O bond lengths are 1.99 Å. There are two shorter (2.17 Å) and two longer (2.21 Å) Co–F bond lengths. O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share a cornercorner with one OLi3Co3 octahedra, corners with five FLi3Co2 square pyramids, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with seven FLi3Co2 square pyramids, edges with three equivalent OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the second F1- site, F1- is bonded to three Li1+ and two Co2+ atoms to form FLi3Co2 square pyramids that share a cornercorner with one OLi3Co3 octahedra, corners with eight FLi3Co2 square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four FLi3Co2 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the third F1- site, F1- is bonded to three Li1+ and two equivalent Co2+ atoms to form FLi3Co2 square pyramids that share corners with two equivalent OLi3Co3 octahedra, corners with seven FLi3Co2 square pyramids, edges with three equivalent OLi3Co3 octahedra, and edges with five FLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°.