Materials Data on SnTePbSe by Materials Project

Abstract

PbSnSeTe is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pb2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form PbTe3Se3 octahedra that share corners with six equivalent SnTe3Se3 octahedra, edges with six equivalent PbTe3Se3 octahedra, and edges with six equivalent SnTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Pb–Te bond lengths are 3.26 Å. All Pb–Se bond lengths are 3.12 Å. Sn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SnTe3Se3 octahedra that share corners with six equivalent PbTe3Se3 octahedra, edges with six equivalent PbTe3Se3 octahedra, and edges with six equivalent SnTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Sn–Te bond lengths are 3.19 Å. All Sn–Se bond lengths are 3.08 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form TeSn3Pb3 octahedra that share corners with six equivalent SeSn3Pb3 octahedra, edges with six equivalent TeSn3Pb3 octahedra, and edges with six equivalent SeSn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. Se2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form SeSn3Pb3 octahedra that share corners with six equivalent TeSn3Pb3 octahedra, edges with six equivalent TeSn3Pb3 octahedra, and edges with six equivalent SeSn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.