DOI: 10.17188/1301539
title: Materials Data on Li4Ti5O12 by Materials Project

description: Li4Ti5O12 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 three TiO6 octahedra, corners with two TiO4 tetrahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.09–2.31 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 three TiO6 octahedra, edges with three LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.05–2.32 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 TiO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with six TiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ti–O bond distances ranging from 1.81–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ti–O bond distances ranging from 1.81–1.87 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one TiO4 tetrahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with four OLi2Ti3 square pyramids and edges with three OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with three OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti2 trigonal pyramids, and edges with five OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with three OLi2Ti3 square pyramids, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with three OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti2 trigonal pyramid, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and two Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with three OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti2 trigonal pyramid, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms.