Materials Data on Li6Ti2O7 by Materials Project

Abstract

Li6Ti2O7 crystallizes in the tetragonal P4_2nm 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 distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with seven LiO5 trigonal bipyramids, edges with three equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with six LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with ten LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with nine OLi4Ti2 octahedra, edges with seven OLi4Ti2 octahedra, and a faceface with one OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 4–47°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner, edge, and face-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 3–51°.