Materials Data on LiTi6O12 by Materials Project

LiTi6O12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.03 Å. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms.