Materials Data on Li3SbS4 by Materials Project

Abstract

Li3SbS4 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.50 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.