DOI: 10.17188/1307051
title: Materials Data on Li10Mn3Cr3(CoO8)2 by Materials Project

description: Li10Cr3Mn3(CoO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. There are a spread of Li–O bond distances ranging from 1.84–1.89 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. There are a spread of Li–O bond distances ranging from 1.85–1.87 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.04 Å) and three longer (2.06 Å) Cr–O bond lengths. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.98–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Co–O bond distances ranging from 2.14–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Co–O bond distances ranging from 2.09–2.34 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, two Cr4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the third O2- site, O2- is bonded to three Li1+, two Cr4+, and one Co2+ atom to form OLi3Cr2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form distorted edge-sharing OLi3MnCr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form distorted edge-sharing OLi3Mn2Cr pentagonal pyramids. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn2+, and one Co2+ atom to form OLi3Mn2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr4+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, and two Mn2+ atoms.