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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-1192518
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PbCBr3N; Br-C-N-Pb
OSTI Identifier:
1705849
DOI:
https://doi.org/10.17188/1705849

Citation Formats

The Materials Project. Materials Data on PbCBr3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705849.
The Materials Project. Materials Data on PbCBr3N by Materials Project. United States. doi:https://doi.org/10.17188/1705849
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1705849,
title = {Materials Data on PbCBr3N by Materials Project},
author = {The 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}
}