Materials Data on GeTe(PbSe)2 by Materials Project

Abstract

GeTe(PbSe)2 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent PbTe3Se3 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.99 Å) and three longer (3.22 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form PbTe3Se3 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. All Pb–Te bond lengths are 3.38 Å. All Pb–Se bond lengths are 2.99 Å. Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form GeTe3Se3 octahedra that share corners with six PbSe6 octahedra, edges with six PbSe6 octahedra, and edges with six equivalent GeTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All Ge–Te bond lengths are 2.93 Å. All Ge–Se bond lengths are 3.00 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Ge2+ atoms to form TeGe3Pb3 octahedra that share corners with six SeGe3Pb3 octahedra, edges with six equivalent TeGe3Pb3 octahedra, and edges with six SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Ge2+ atoms to form SeGe3Pb3 octahedra that share corners with three equivalent TeGe3Pb3 octahedra, corners with three equivalent SePb6 octahedra, edges with three equivalent TeGe3Pb3 octahedra, and edges with nine SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with three equivalent TeGe3Pb3 octahedra, corners with three equivalent SeGe3Pb3 octahedra, edges with three equivalent TeGe3Pb3 octahedra, and edges with nine SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°.