DOI: 10.17188/1307513
title: Materials Data on Li3Ti2(CoO4)2 by Materials Project

description: Li3Ti2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 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 1–8°. There are a spread of Li–O bond distances ranging from 2.17–2.30 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 edges with two equivalent TiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 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 1–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Co–O bond distances ranging from 1.93–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two Co+2.50+ atoms to form OLi2TiCo2 square pyramids that share corners with nine OLi2Ti2Co square pyramids, edges with four equivalent OLi3TiCo2 octahedra, and edges with four OLi2Ti2Co square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Ti4+, and one Co+2.50+ atom to form OLi2Ti2Co square pyramids that share corners with nine OLi2Ti2Co square pyramids, edges with four equivalent OLi3TiCo2 octahedra, and edges with four OLi2Ti2Co square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.50+ atoms to form OLi3TiCo2 octahedra that share corners with six equivalent OLi3TiCo2 octahedra and edges with twelve OLi2Ti2Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Ti4+, and one Co+2.50+ atom to form OLi2Ti2Co square pyramids that share corners with nine OLi2Ti2Co square pyramids, edges with four equivalent OLi3TiCo2 octahedra, and edges with four OLi2Ti2Co square pyramids.