Materials Data on Bi3Te5Pb by Materials Project

Abstract

PbBi3Te5 is Caswellsilverite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, corners with three equivalent TeBi3Te3 octahedra, edges with three equivalent BiTe6 octahedra, edges with three equivalent TeBi3Te3 octahedra, and edges with six equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (3.10 Å) and three longer (3.55 Å) Pb–Te bond lengths. There are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (3.18 Å) and three longer (3.24 Å) Bi–Te bond lengths. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.09 Å) and three longer (3.43 Å) Bi–Te bond lengths. In the third Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second Te2- site, Te2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Pb2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.59 Å. In the fourth Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth Te2- site, Te2- is bonded to three equivalent Bi+2.67+ and three equivalent Te2- atoms to form distorted TeBi3Te3 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent TeBi6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°.