Materials Data on SnPbS2 by Materials Project

Abstract

PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form PbS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–S bond lengths are 3.00 Å. Sn2+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–S bond lengths are 2.93 Å. S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.