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Title: Materials Data on Co2CN9(Cl2O3)2 by Materials Project

Abstract

(CoN2Cl)4(N2)3(CO2)2(NO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four triazane molecules, eight CoN2Cl clusters, and four NO2Cl clusters. In each CoN2Cl cluster, Co+3.50+ is bonded in a 1-coordinate geometry to two N+0.56+ atoms. There is one shorter (1.55 Å) and one longer (1.71 Å) Co–N bond length. There are two inequivalent N+0.56+ sites. In the first N+0.56+ site, N+0.56+ is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+0.56+ site, N+0.56+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+0.56+ atom. In each NO2Cl cluster, N+0.56+ is bonded in a 1-coordinate geometry to two Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.63 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The O–O bond length is 1.23 Å. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bondmore » geometry to one O2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent N+0.56+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.56+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1182699
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; Co2CN9(Cl2O3)2; C-Cl-Co-N-O
OSTI Identifier:
1675824
DOI:
10.17188/1675824

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Co2CN9(Cl2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675824.
Persson, Kristin, & Project, Materials. Materials Data on Co2CN9(Cl2O3)2 by Materials Project. United States. doi:10.17188/1675824.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Co2CN9(Cl2O3)2 by Materials Project". United States. doi:10.17188/1675824. https://www.osti.gov/servlets/purl/1675824. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1675824,
title = {Materials Data on Co2CN9(Cl2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CoN2Cl)4(N2)3(CO2)2(NO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four triazane molecules, eight CoN2Cl clusters, and four NO2Cl clusters. In each CoN2Cl cluster, Co+3.50+ is bonded in a 1-coordinate geometry to two N+0.56+ atoms. There is one shorter (1.55 Å) and one longer (1.71 Å) Co–N bond length. There are two inequivalent N+0.56+ sites. In the first N+0.56+ site, N+0.56+ is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+0.56+ site, N+0.56+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+0.56+ atom. In each NO2Cl cluster, N+0.56+ is bonded in a 1-coordinate geometry to two Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.63 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The O–O bond length is 1.23 Å. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent N+0.56+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.56+ atoms.},
doi = {10.17188/1675824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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