DOI: 10.17188/1315559
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Li–O bond distances ranging from 1.97–2.73 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–87°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. 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 TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the third Ti+3.50+ site, Ti+3.50+ 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 two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLi3Ti3 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with three equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 25°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLi3Ti3 octahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms.