Materials Data on Li4TiS4 by Materials Project

Abstract

Li4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.23 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one TiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 square pyramid, edges with two equivalent TiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.50–3.09 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS5 square pyramids, corners with three equivalent TiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one TiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–2.96 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Li1+ and one Ti4+ atom.