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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSnS2 by Materials Project

KSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sn–S bond lengths are 2.77 Å. S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SK3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnS2 by Materials Project

KSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent KS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (3.22 Å) and three longer (3.24 Å) K–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with nine equivalent KS6 pentagonal pyramids, edges with six equivalent SnS6 octahedra, edges with three equivalent KS6 pentagonal pyramids, and a faceface with one KS6 pentagonal pyramid. There are three shorter (2.76 Å) and three longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Sn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–42°. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge, face, and corner-sharing SK3Sn3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sn2S5 by Materials Project

K2Sn2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.73 Å. Sn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SK3Sn2 square pyramids. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Sn2S7 by Materials Project

K6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.73 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.68 Å. In the fourth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–S bond distances ranging from 3.20–3.37 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.81 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one KS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one KS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.38–2.50 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent KS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnS3 by Materials Project

K2SnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with three equivalent KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–S bond distances ranging from 3.33–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.81 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Sn–S bond distances ranging from 2.36–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗