Materials Data on Li3Ti6O13 by Materials Project

Abstract

Li3Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.49 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.40 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 0–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three equivalent Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi4 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.83+ atoms.