Materials Data on Li3Co3OF7 by Materials Project

Abstract

Li3Co3OF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.62–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.63–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.63 Å. There are a spread of Li–F bond distances ranging from 2.02–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.65–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.59 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Co–O bond length is 1.58 Å. There is one shorter (1.71 Å) and one longer (2.22 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.64 Å) and one longer (1.74 Å) Co–F bond length. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.68 Å) Co–F bond length. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) Co–F bond length. In the fifth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Co–O bond length is 1.55 Å. The Co–F bond length is 1.65 Å. In the sixth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Co–F bond distances ranging from 1.63–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Co2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom.