Materials Data on Li5Ti3O8 by Materials Project
Li5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.14 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.10 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.00 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti+3.67+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.