Materials Data on TePb2S by Materials Project

Abstract

PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to four equivalent Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.16 Å. Both Pb–S bond lengths are 3.18 Å. In the second Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form PbTe2S4 octahedra that share corners with six equivalent PbTe2S4 octahedra and edges with twelve PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.18 Å. All Pb–S bond lengths are 3.16 Å. Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six equivalent TePb6 octahedra, edges with four equivalent TePb6 octahedra, and edges with eight equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.