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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSnS2 by Materials Project

Sn(Li)S2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent SnS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.70 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent SnS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Sn–S bond lengths are 2.74 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnS2 by Materials Project

Sn(Li)S2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.67 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SLi3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SnS4 by Materials Project

Li4SnS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma 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 SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗