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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdPbS2 by Materials Project

CdPbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Cd–S bond lengths are 2.78 Å. Pb2+ is bonded to six equivalent S2- atoms to form PbS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Pb–S bond lengths are 2.98 Å. S2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SCd3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPbS2 by Materials Project

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°.

36 MATERIALS SCIENCE↗