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 (4, 5, 3) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.29 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 (1.24 Å) and one longer (1.34 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 (1.20 Å) and one longer (1.21 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.30 Å. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.20 Å. Mn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.37 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.26 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 bent 150 degrees geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ 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 Mn2+ atom.