DOI: 10.17188/1302567
title: Materials Data on Li10Mn3Cr3(NiO8)2 by Materials Project

description: Li10Cr3Mn3(NiO8)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 NiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Li–O bond distances ranging from 1.83–1.89 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 1.93–2.51 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fifth 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 1.97–2.50 Å. In the sixth 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 1.96–2.48 Å. In the seventh 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 1.93–2.43 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 1.99–2.54 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 1.96–2.57 Å. In the tenth 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 NiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. There is two shorter (1.84 Å) and two longer (1.86 Å) Li–O bond length. 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 NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 2.03–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 49–51°. There are a spread of Cr–O bond distances ranging from 2.03–2.07 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 NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 50–55°. There are a spread of Mn–O bond distances ranging from 1.97–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 1.96–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 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 42–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 7–55°. There are a spread of Ni–O bond distances ranging from 2.12–2.23 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 Ni–O bond distances ranging from 2.08–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, two Cr4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the third O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the fourth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3Cr2Ni octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the eighth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the ninth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form distorted edge-sharing OLi3MnCr2 pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Cr4+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3Cr2Ni octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn2+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ 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.