DOI: 10.17188/1290108
title: Materials Data on Li3Ti4O8 by Materials Project

description: Li3Ti4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with five TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.25 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.95–2.23 Å. In the second Ti+3.25+ site, Ti+3.25+ 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 45–47°. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Ti–O bond distances ranging from 1.99–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, corners with two equivalent OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the second O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ti+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 14–19°.