U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pb4SeS3 by Materials Project
Abstract
Pb4SeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pb–S bond lengths are 3.02 Å. In the second Pb2+ site, Pb2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pb–Se bond lengths are 3.07 Å. All Pb–S bond lengths are 2.99 Å. Se2- is bonded to six equivalent Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with three equivalent SePb6 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent SePb6 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tiltmore »
- Publication Date:
- Other Number(s):
- mp-1219960
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Pb-S-Se; Pb4SeS3; crystal structure
- OSTI Identifier:
- 1708580
- DOI:
- https://doi.org/10.17188/1708580
Citation Formats
Materials Data on Pb4SeS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708580.
Materials Data on Pb4SeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1708580
2020.
"Materials Data on Pb4SeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1708580. https://www.osti.gov/servlets/purl/1708580. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1708580,
title = {Materials Data on Pb4SeS3 by Materials Project},
abstractNote = {Pb4SeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pb–S bond lengths are 3.02 Å. In the second Pb2+ site, Pb2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pb–Se bond lengths are 3.07 Å. All Pb–S bond lengths are 2.99 Å. Se2- is bonded to six equivalent Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with six equivalent SePb6 octahedra, and edges with six equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with three equivalent SePb6 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent SePb6 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1708580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}