DOI: 10.17188/1207525
title: Materials Data on Li7Ti12O24 by Materials Project

description: Li7Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are twelve inequivalent Ti+3.42+ sites. In the first Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the second Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the third Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. In the fourth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the sixth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the seventh Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the eighth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the ninth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the tenth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the eleventh Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the twelfth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the twelfth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.42+ atoms. In the fifteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the nineteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, ed