Materials Data on Li6SbS2 by Materials Project

Abstract

Li6SbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three equivalent Sb2- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.97–3.19 Å. The Li–S bond length is 2.39 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb2- and two equivalent S2- atoms. The Li–Sb bond length is 2.88 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.32–2.40 Å. Sb2- is bonded in a 12-coordinate geometry to eight Li1+ atoms. S2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°.