Materials Data on Li2Ti3O6 by Materials Project

Abstract

Li2Ti3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids.