Materials Data on Pb4SeS3 by Materials Project

Abstract

Pb4SeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pb–S bond lengths are 3.02 Å. In the second Pb2+ site, 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 octahedra tilt angles range from 0–1°. All Pb–Se bond lengths are 3.07 Å. All Pb–S bond lengths are 2.99 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°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with three equivalent SePb6 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent SePb6 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°.