Materials Data on LiTi2O4 by Materials Project

Abstract

LiTi2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.87 Å) and four longer (2.10 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.