DOI: 10.17188/1729935
title: Materials Data on Li6Co6O5F11 by Materials Project

description: Li6Co6O5F11 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 O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.69–2.46 Å. The Li–F bond length is 2.69 Å. In the second 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 1.62–2.28 Å. In the third 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 1.66–2.73 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.23 Å. There are a spread of Li–F bond distances ranging from 1.63–2.65 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 2.23 Å. There are a spread of Li–F bond distances ranging from 1.63–2.65 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.64 Å. There are a spread of Li–F bond distances ranging from 1.66–2.38 Å. There are six inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of Co–O bond distances ranging from 1.52–2.55 Å. There are a spread of Co–F bond distances ranging from 1.75–2.67 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Co–O bond distances ranging from 1.56–2.41 Å. There are one shorter (1.73 Å) and one longer (2.48 Å) Co–F bond lengths. In the third Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Co–O bond length is 1.57 Å. There are a spread of Co–F bond distances ranging from 1.65–2.24 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Co–O bond length is 1.57 Å. The Co–F bond length is 1.73 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Co–O bond length is 1.64 Å. There is one shorter (1.65 Å) and one longer (2.17 Å) Co–F bond length. In the sixth Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Co–O bond length is 2.22 Å. There are a spread of Co–F bond distances ranging from 1.60–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two Co+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Co+2.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co+2.50+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Co+2.50+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and two Co+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.50+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the tenth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Co+2.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Co+2.50+ atoms.