Materials Data on Li3SbS4 by Materials Project

Abstract

Li3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 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 LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.