DOI: 10.17188/1307658
title: Materials Data on Li4Ti3Cr3(NiO8)2 by Materials Project

description: Li4Ti3Cr3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–1.97 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are two 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, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 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, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 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 TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ni–O bond distances ranging from 2.10–2.16 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, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ni–O bond distances ranging from 2.09–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two equivalent OLiTiCrNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr4+ atom to form distorted OLiTi2Cr tetrahedra that share corners with six OLiTi2Ni tetrahedra and a cornercorner with one OLiCr2Ni trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr4+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with six OLiTiCrNi tetrahedra and an edgeedge with one OLiCr2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two OLiTi2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with eight OLiTiCrNi tetrahedra and an edgeedge with one OLiTiCr2 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCrNi tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two OLiTiCrNi tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni tetrahedra that share corners with four OLiTiCrNi tetrahedra, corners with two equivalent OLiCr2Ni trigonal pyramids, and edges with two equivalent OLiTiCrNi tetrahedra.