Materials Data on Li7Ti5O12 by Materials Project
Li7Ti5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 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 five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 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 five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. All Li–O bond lengths are 2.12 Å. There are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. All Ti–O bond lengths are 1.98 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ti+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.