Materials Data on Li3SbS4 by Materials Project

Abstract

Li3SbS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–S bond distances ranging from 2.59–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–S bond distances ranging from 2.52–2.91 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–S bond distances ranging from 2.55–2.71 Å. Sb5+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sb–S bond distances ranging from 2.47–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°.