Materials Data on SnTe2Pb by Materials Project

Abstract

PbSnTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.24 Å) and two longer (3.25 Å) Pb–Te bond lengths. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.24 Å) and two longer (3.25 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Sn2+ atoms to form a mixture of corner and edge-sharing TeSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Sn2+ atoms to form TeSn2Pb4 octahedra that share corners with six equivalent TeSn2Pb4 octahedra and edges with twelve TeSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.