Materials Data on SnPbSe2 by Materials Project
PbSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Se2- atoms to form PbSe6 octahedra that share corners with six equivalent SnSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–Se bond lengths are 3.10 Å. Sn2+ is bonded to six equivalent Se2- atoms to form SnSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Se bond lengths are 3.04 Å. Se2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SeSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.