Materials Data on Li2Ti2S5 by Materials Project

Abstract

Li2Ti2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent TiS5 trigonal bipyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent TiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–2.74 Å. Ti4+ is bonded to five S2- atoms to form TiS5 trigonal bipyramids that share a cornercorner with one TiS5 trigonal bipyramid, corners with six equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.24–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+ and two equivalent Ti4+ atoms.