Materials Data on SnTe5Pb4 by Materials Project

Abstract

Pb4SnTe5 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 Te2- atoms to form PbTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.28 Å) and three longer (3.30 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.28 Å. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.25 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeSn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.