Materials Data on Pb2SeS by Materials Project

Abstract

Pb2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Se bond lengths are 3.10 Å. All Pb–S bond lengths are 3.03 Å. Se2- is bonded to six equivalent Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°. S2- is bonded to six equivalent Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SePb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°.