U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PbCBr3N by Materials Project
Abstract
PbCNBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six Br1- atoms to form distorted corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are four shorter (2.94 Å) and two longer (3.76 Å) Pb–Br bond lengths. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.80 Å. N3- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1192518
- 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-C-N-Pb; PbCBr3N; crystal structure
- OSTI Identifier:
- 1705849
- DOI:
- https://doi.org/10.17188/1705849
Citation Formats
Materials Data on PbCBr3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705849.
Materials Data on PbCBr3N by Materials Project. United States. doi:https://doi.org/10.17188/1705849
2020.
"Materials Data on PbCBr3N by Materials Project". United States. doi:https://doi.org/10.17188/1705849. https://www.osti.gov/servlets/purl/1705849. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1705849,
title = {Materials Data on PbCBr3N by Materials Project},
abstractNote = {PbCNBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six Br1- atoms to form distorted corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are four shorter (2.94 Å) and two longer (3.76 Å) Pb–Br bond lengths. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.80 Å. N3- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.},
doi = {10.17188/1705849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}