DOI: 10.17188/1678247
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven 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 1.72–2.54 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.63 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.72 Å) and two longer (2.35 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.71–7.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.69 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 three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.51–2.04 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.51–2.04 Å. There are four inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.63 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.66 Å) Co–O bond length. In the third Co+2.80+ site, Co+2.80+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (2.15 Å) Co–O bond length. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+2.80+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Mn+4.50+ atom.