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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↗