Materials Data on LiTi3O6 by Materials Project

Abstract

LiTi3O6 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with eight TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.61 Å) Li–O bond lengths. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form a mixture of edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form a mixture of edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three Ti+3.67+ atoms.