Materials Data on Li4Ti5S12 by Materials Project

Abstract

Li4Ti5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, corners with two TiS4 tetrahedra, edges with four LiS6 octahedra, and edges with four TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–S bond distances ranging from 2.52–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two TiS6 octahedra, corners with four TiS4 tetrahedra, edges with three LiS6 octahedra, and edges with three equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–S bond distances ranging from 2.51–2.79 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two LiS6 octahedra, corners with six TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with three TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–S bond distances ranging from 2.54–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.23–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.24–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two LiS6 octahedra, corners with two TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.34–2.56 Å. In the fourth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with four TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–S bond distances ranging from 2.27–2.60 Å. In the fifth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with six LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–S bond distances ranging from 2.33–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 trigonal pyramids that share corners with four SLi2Ti3 square pyramids and edges with three SLi3Ti2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, corners with two equivalent SLi2Ti2 trigonal pyramids, and edges with five SLi2Ti3 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 tetrahedra that share corners with two SLi2Ti3 square pyramids and an edgeedge with one SLi2Ti2 tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the sixth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the ninth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eleventh S2- site, S2- is bonded to three Li1+ and two Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms.