DOI: 10.17188/1297132
title: Materials Data on Li7Ti16O32 by Materials Project

description: Li7Ti16O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 1.87–2.09 Å. In the second 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 1.87–2.08 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 1.87–2.10 Å. In the fourth 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 1.87–2.08 Å. There are ten inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, and an edgeedge with one OLi2Ti3 square pyramid. In the second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.56+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms.