Materials Data on Li4MnCo2O7 by Materials Project

Abstract

Li4MnCo2O7 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Li4MnCo2O7 ribbon oriented in the (3, 8, 2) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.69 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 (1.58 Å) and one longer (1.59 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 (1.73 Å) and one longer (1.76 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.58 Å) and one longer (1.72 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.64 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.64 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Mn–O bond length. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.66 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 (1.54 Å) and one longer (1.69 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.71 Å) Co–O bond length. In the fourth Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.62 Å) Co–O bond length. There are fourteen 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 linear geometry to two Li1+ atoms. In the third O2- site, O2- is bonded in a distorted linear 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 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. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Li1+ atoms.