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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbSnS2 by Materials Project

RbSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. All Rb–S bond lengths are 3.35 Å. Sn3+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.78 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Sn3+ atoms. In the second S2- site, S2- is bonded to three equivalent Rb1+ and three equivalent Sn3+ atoms to form edge-sharing SRb3Sn3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSnS2 by Materials Project

RbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–S bond lengths are 3.34 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Sn–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SRb3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗