DOI: 10.17188/1293596
title: Materials Data on Li4Ti3Co3(NiO8)2 by Materials Project

description: Li4Ti3Co3(NiO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.91–2.03 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 1.78–2.00 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 1.79–1.94 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 CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. There are three 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 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, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.89–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.90–1.94 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 CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–O bond distances ranging from 2.07–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. There are sixteen 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 Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co4+ atom to form distorted OLiTi2Co tetrahedra that share corners with six OLiTi2Ni tetrahedra and a cornercorner with one OLiCo2Ni trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co4+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with six OLiTiCoNi tetrahedra and an edgeedge with one OLiCo2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni trigonal pyramids that share corners with eight OLiTi2Ni tetrahedra and an edgeedge with one OLiTiCo2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCo2Ni tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCo2Ni tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiTiCo2 tetrahedra, corners with two equivalent OLiCo2Ni trigonal pyramids, and edges with two OLiTiCoNi tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom.