Materials Data on Li3BS3 by Materials Project

Abstract

Li3BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids.