Materials Data on Li4MnCo2O7 by Materials Project

Abstract

Li4MnCo2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li4MnCo2O7 ribbon oriented in the (3, 8, 2) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.71 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.61 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.62 Å) and one longer (1.77 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. Mn2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.64 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.77 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.66 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. 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 linear geometry to one Li1+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom.