DOI: 10.17188/1302484
title: Materials Data on Li10Ti3Co3(NiO8)2 by Materials Project

description: Li10Ti3Co3(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 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 CoO6 octahedra, edges with four TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.09–2.19 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 1.97–2.62 Å. In the third 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 1.98–2.32 Å. In the fourth 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 2.00–2.62 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 TiO6 octahedra, edges with four CoO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.35 Å. In the seventh 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 1.87–2.34 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Li–O bond distances ranging from 1.81–1.92 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Li–O bond distances ranging from 1.83–1.90 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 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 CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Ni–O bond distances ranging from 2.03–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Ni–O bond distances ranging from 2.07–2.23 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ti4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form distorted edge-sharing OLi3TiCo2 pentagonal pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+, two Co2+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two Ti4+, and one Ni2+ atom to form OLi3Ti2Ni octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Ti4+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3Ti2Ni octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3Ti2Ni octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Co2+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Ti4+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co2+ atoms.