Materials Data on Li4MnCo2O7 by Materials Project

Abstract

Li4MnCo2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (2.07 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four Co4+ and four O2- atoms. There are a spread of Li–Co bond distances ranging from 1.87–5.56 Å. There are a spread of Li–O bond distances ranging from 1.93–6.82 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to one Co4+ and two O2- atoms. The Mn–Co bond length is 2.00 Å. There is one shorter (1.69 Å) and one longer (1.82 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to one Co4+ and two O2- atoms. The Mn–Co bond length is 2.00 Å. There is one shorter (1.69 Å) and one longer (1.82 Å) Mn–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and two O2- atoms. There is one shorter (1.67 Å) and one longer (1.87 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and two O2- atoms. There is one shorter (1.67 Å) and one longer (1.87 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.90 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co4+ atom. The O–Li bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Li1+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. The O–Li bond length is 2.04 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Li1+ atoms.