DOI: 10.17188/1748986
title: Materials Data on Li10Cr3Fe3(NiO8)2 by Materials Project

description: Li10Cr3Fe3(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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. All Li–O bond lengths are 1.86 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There is two shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. 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 1.95–2.44 Å. In the fifth 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 FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the sixth 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 1.96–2.49 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 1.95–2.50 Å. In the eighth 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 FeO6 octahedra, edges with four CrO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the ninth 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 1.95–2.46 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 1.97–2.49 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ 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 FeO6 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 2.04–2.07 Å. In the second Cr3+ site, Cr3+ 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the third Cr3+ site, Cr3+ 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 Fe–O bond distances ranging from 2.04–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 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 FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Ni–O bond distances ranging from 2.12–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 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 FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ni–O bond distances ranging from 2.12–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the third O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form distorted edge-sharing OLi3Cr2Fe pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OLi3CrFe2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni2+ atom to form OLi3Fe2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom.