Materials Data on Li4TiS4 by Materials Project

Abstract

Li4TiS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.51 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to six Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ti4+ atom.