Materials Data on Li9Mn2Co5O16 by Materials Project

Abstract

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 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the second 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 1.98–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.38 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 1.97–2.34 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.41 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 1.95–2.40 Å. In the seventh 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 1.95–2.27 Å. In the eighth 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 1.86–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.92–2.24 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 1.81–2.20 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 1.81–2.20 Å. There are five inequivalent Co+2.80+ sites. In the first 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 1.84–2.26 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 1.76–2.22 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 1.82–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.21 Å. In the fifth 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 1.83–2.14 Å. There are sixteen inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 2-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 two Li1+, one Mn+4.50+, 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 three Li1+ and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.80+ atom. 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 3-coordinate geometry to one Li1+, one Mn+4.50+, and one Co+2.80+ atom. 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 two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the thirteenth 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 fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Co+2.80+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms.