Materials Data on Li9Mn2Co5O16 by Materials Project

Abstract

Li9Mn2Co5O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.21 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and three O2- atoms. The Li–Co bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Co+2.80+ and five O2- atoms. The Li–Co bond length is 2.21 Å. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.18 Å. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.22 Å) Li–O bond lengths. Mn+4.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.34 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.37 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 3-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 4-coordinate geometry to three 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+, one Mn+4.50+, and two Co+2.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms.