DOI: 10.17188/1292574
title: Materials Data on Li4Ti7O16 by Materials Project

description: Li4Ti7O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li1+ site, 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 1.87–2.05 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ 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 1.88–2.12 Å. In the fourth Ti4+ site, Ti4+ 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 45–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLi2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with two OLi3Ti2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLi2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form OLi2Ti2 trigonal pyramids that share a cornercorner with one OLi3Ti2 square pyramid and corners with five OLi2Ti2 tetrahedra.