Materials Data on Li10Mn3Cr2Ni3O16 by Materials Project

Abstract

Li10Cr2Mn3Ni3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight 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 1.90–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Li–O bond distances ranging from 1.87–1.90 Å. In the fifth 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 1.94–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.14–2.20 Å. In the seventh 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 1.96–2.52 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of Li–O bond distances ranging from 1.83–1.92 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are two 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 CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.08–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 2.07–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr5+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Mn2+ atoms to form OLi3Mn2Cr octahedra that share edges with four equivalent OLi3MnCrNi octahedra and an edgeedge with one OLi3MnNi2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn2+, and two equivalent Ni2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn2+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two equivalent Mn2+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, one Cr5+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3Mn2Cr octahedra and an edgeedge with one OLi3MnNi2 pentagonal pyramid. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr5+, and two equivalent Mn2+ atoms. In the eighth O2- site, O2- is bonded to three Li1+, one Cr5+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnNi2 pentagonal pyramid. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr5+, and two equivalent Ni2+ atoms. In the tenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Ni2+ atoms to form distorted edge-sharing OLi3MnNi2 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr5+, one Mn2+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Ni2+ atoms to form OLi3CrNi2 octahedra that share edges with four equivalent OLi3MnCrNi octahedra and an edgeedge with one OLi3MnNi2 pentagonal pyramid.