Materials Data on Li9Mn2Co5O16 by Materials Project

Abstract

Li9Mn2Co5O16 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li9Mn2Co5O16 sheet oriented in the (1, 0, 3) direction. there are five 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 2.00–2.20 Å. In the second 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 1.99–2.41 Å. In the third 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 1.98–2.32 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 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Li–O bond lengths. 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 1.83–2.22 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.94 Å) Co–O bond length. 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 1.83–2.18 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.02 Å) Co–O bond length. There are eight inequivalent O2- sites. In the first 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 second 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 third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ 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 3-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+2.80+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.80+ atom.