Materials Data on LiTi4O8 by Materials Project

Abstract

LiTi4O8 crystallizes in the monoclinic Pm 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 1.87–2.13 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.75+ 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 seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.