DOI: 10.17188/1306833
title: Materials Data on Li4CoO3F by Materials Project

description: Li4CoO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co3+, three O2-, and one F1- atom. The Li–Co bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.80–2.59 Å. The Li–F bond length is 2.02 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (2.04 Å) Li–O bond length. There are one shorter (1.78 Å) and one longer (2.49 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.74–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. The Li–F bond length is 2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.83–2.62 Å. The Li–F bond length is 1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.69–2.26 Å. The Li–F bond length is 2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.45 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co3+, three O2-, and one F1- atom. The Li–Co bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 1.85–2.60 Å. The Li–F bond length is 2.18 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 1-coordinate geometry to one Li1+, three O2-, and two F1- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.49 Å. There are one shorter (1.69 Å) and one longer (2.57 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded in a distorted water-like geometry to one Li1+ and three O2- atoms. There are a spread of Co–O bond distances ranging from 1.35–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Co3+, and one F1- atom. The O–F bond length is 2.13 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Co3+, and one F1- atom. The O–F bond length is 2.11 Å. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Co3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to four Li1+, one Co3+, and two O2- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Co3+ atom.