Materials Data on CdPbS2 by Materials Project

Abstract

CdPbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.89 Å) and two longer (2.90 Å) Cd–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.89 Å) and two longer (2.90 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cd2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Cd2+ and two equivalent Pb2+ atoms to form SCd4Pb2 octahedra that share corners with six equivalent SCd4Pb2 octahedra and edges with twelve SCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.