DOI: 10.17188/1302973
title: Materials Data on Li4Ti2Co3O10 by Materials Project

description: Li4Ti2Co3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two CoO6 octahedra, edges with three TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with two CoO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CoO6 octahedra, edges with two CoO6 octahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.24 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 a cornercorner with one CoO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 2.03–2.15 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.94–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share corners with four OLi4TiCo octahedra, corners with five OLiTiCo3 square pyramids, edges with four OLi3TiCo2 octahedra, and edges with four OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and one Co+2.67+ atom to form OLi3TiCo square pyramids that share corners with three OLi4TiCo octahedra, corners with six OLiTiCo3 square pyramids, edges with four OLi3TiCo2 octahedra, and edges with four OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with eight OLiTiCo3 square pyramids, edges with six OLi4TiCo octahedra, and edges with two OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Co+2.67+ atom to form OLi4TiCo octahedra that share corners with two OLi3TiCo2 octahedra, corners with four OLiTiCo3 square pyramids, edges with six OLi4TiCo octahedra, and edges with six OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share corners with four OLi4TiCo octahedra, corners with two OLiTiCo3 square pyramids, edges with four OLi4TiCo octahedra, and edges with eight OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with three OLi4TiCo octahedra, corners with six OLi3TiCo square pyramids, edges with six OLi4TiCo octahedra, and edges with two OLi3TiCo square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi2TiCo2 square pyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with eight OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with three OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and three Co+2.67+ atoms to form OLiTiCo3 square pyramids that share corners with two OLi4TiCo octahedra, corners with seven OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with three OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi3TiCo2 octahedra, corners with five OLiTiCo3 square pyramids, edges with five OLi4TiCo octahedra, and edges with seven OLiTiCo3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Co+2.67+ atoms to form OLi2TiCo3 octahedra that share corners with three OLi4TiCo octahedra, corners with three OLiTiCo3 square pyramids, edges with three OLi4TiCo octahedra, and edges with nine OLiTiCo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.