Materials Data on CdPb3Se4 by Materials Project
CdPb3Se4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with six equivalent CdSe6 octahedra, and edges with six equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–Se bond lengths are 2.94 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent CdSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.08 Å) and three longer (3.12 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Se bond lengths are 3.09 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SeCd3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1747638
- Report Number(s):
- mp-1226877
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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