DOI: 10.17188/1678030
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first 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 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.36 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.23 Å. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.24 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.16 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.21 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Co+2.80+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.80+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Co+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Co+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom.