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Title: Materials Data on Bi2C3(BrN)9 by Materials Project

Abstract

CN3C2Bi2(N2Br3)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and two C2Bi2(N2Br3)3 clusters. In each C2Bi2(N2Br3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. Bi4+ is bonded to six Br1- atoms to form distorted face-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.67–3.50 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom.more » In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi4+ and one N+1.22- atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi4+ atoms.« less

Publication Date:
Other Number(s):
mp-1196308
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi2C3(BrN)9; Bi-Br-C-N
OSTI Identifier:
1662195
DOI:
https://doi.org/10.17188/1662195

Citation Formats

The Materials Project. Materials Data on Bi2C3(BrN)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662195.
The Materials Project. Materials Data on Bi2C3(BrN)9 by Materials Project. United States. doi:https://doi.org/10.17188/1662195
The Materials Project. 2020. "Materials Data on Bi2C3(BrN)9 by Materials Project". United States. doi:https://doi.org/10.17188/1662195. https://www.osti.gov/servlets/purl/1662195. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662195,
title = {Materials Data on Bi2C3(BrN)9 by Materials Project},
author = {The Materials Project},
abstractNote = {CN3C2Bi2(N2Br3)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and two C2Bi2(N2Br3)3 clusters. In each C2Bi2(N2Br3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. Bi4+ is bonded to six Br1- atoms to form distorted face-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.67–3.50 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi4+ and one N+1.22- atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi4+ atoms.},
doi = {10.17188/1662195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}