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Title: Materials Data on CoCBrN4O3 by Materials Project

Abstract

CoCN4O3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoCN4O3Br ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There are a spread of Co–N bond distances ranging from 1.84–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.39 Å) C–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Co3+ and two equivalent Br5+ atoms. Both N–Br bond lengths are 2.23 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.41 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one N+1.50- atom. The N–N bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N+1.50- atom. In the second O2- site, O2- is bonded inmore » a single-bond geometry to one C4+ atom. Br5+ is bonded in a bent 150 degrees geometry to two equivalent N+1.50- atoms.« less

Publication Date:
Other Number(s):
mp-1202336
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; CoCBrN4O3; Br-C-Co-N-O
OSTI Identifier:
1664316
DOI:
https://doi.org/10.17188/1664316

Citation Formats

The Materials Project. Materials Data on CoCBrN4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664316.
The Materials Project. Materials Data on CoCBrN4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1664316
The Materials Project. 2020. "Materials Data on CoCBrN4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1664316. https://www.osti.gov/servlets/purl/1664316. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1664316,
title = {Materials Data on CoCBrN4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoCN4O3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoCN4O3Br ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There are a spread of Co–N bond distances ranging from 1.84–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.39 Å) C–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Co3+ and two equivalent Br5+ atoms. Both N–Br bond lengths are 2.23 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.41 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one N+1.50- atom. The N–N bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N+1.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Br5+ is bonded in a bent 150 degrees geometry to two equivalent N+1.50- atoms.},
doi = {10.17188/1664316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}