U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs4PbBr6 by Materials Project
Abstract
Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
- Publication Date:
- Other Number(s):
- mp-23436
- 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; Br-Cs-Pb; Cs4PbBr6; crystal structure
- OSTI Identifier:
- 1199510
- DOI:
- https://doi.org/10.17188/1199510
Citation Formats
Materials Data on Cs4PbBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199510.
Materials Data on Cs4PbBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1199510
2020.
"Materials Data on Cs4PbBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1199510. https://www.osti.gov/servlets/purl/1199510. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199510,
title = {Materials Data on Cs4PbBr6 by Materials Project},
abstractNote = {Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1199510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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