Materials Data on SnTe(PbS)4 by Materials Project

Abstract

SnTe(PbS)4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form PbTe3S3 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Pb–Te bond lengths are 3.22 Å. All Pb–S bond lengths are 2.99 Å. In the second 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°. There are three shorter (3.01 Å) and three longer (3.02 Å) Pb–S bond lengths. In the third 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°. There are three shorter (3.02 Å) and three longer (3.04 Å) Pb–S bond lengths. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.00 Å) and three longer (3.06 Å) Pb–S bond lengths. Sn2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form SnTe3S3 octahedra that share corners with six PbS6 octahedra, edges with six PbS6 octahedra, and edges with six equivalent SnTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Sn–Te bond lengths are 3.14 Å. All Sn–S bond lengths are 2.91 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form TeSn3Pb3 octahedra that share corners with six SPb6 octahedra, edges with six equivalent TeSn3Pb3 octahedra, and edges with six SPb6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four 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 TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth S2- site, S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form SSn3Pb3 octahedra that share corners with three equivalent TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.