Materials Data on Li2SnS3 by Materials Project
Li2SnS3 is Caswellsilverite-like structured and 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 to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four SnS6 octahedra, edges with four SnS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–S bond distances ranging from 2.58–2.73 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–S bond distances ranging from 2.68–2.70 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four SnS6 octahedra, edges with four SnS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.58 Å) and four longer (2.72 Å) Li–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.57 Å) and two longer (2.58 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.57 Å) and four longer (2.58 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.