DOI: 10.17188/1308278
title: Materials Data on Li7Co(O2F)2 by Materials Project

description: Li7Co(O2F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.36 Å. There are a spread of Li–F bond distances ranging from 1.81–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.73 Å) and one longer (2.24 Å) Li–O bond length. The Li–F bond length is 1.92 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.84 Å) and one longer (1.94 Å) Li–O bond length. The Li–F bond length is 2.29 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 2.04 Å. There are a spread of Li–F bond distances ranging from 1.90–2.42 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.85 Å) and one longer (2.04 Å) Li–O bond length. The Li–F bond length is 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.72 Å) and one longer (2.06 Å) Li–O bond length. The Li–F bond length is 2.37 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 1.71 Å. The Li–F bond length is 1.85 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.87 Å) and one longer (2.34 Å) Li–O bond lengths. There is one shorter (1.75 Å) and one longer (2.13 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.94 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.98 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 1.93–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Co3+, one O2-, and one F1- atom. The Li–Co bond length is 2.03 Å. The Li–O bond length is 1.77 Å. The Li–F bond length is 1.73 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Li–O bond length. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.47–2.16 Å. In the second Co3+ site, Co3+ is bonded in a distorted linear geometry to three O2- atoms. There is two shorter (1.61 Å) and one longer (2.25 Å) Co–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to five Li1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Li1+ atoms.