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Title: Materials Data on CrN4Cl2O3 by Materials Project

Abstract

CrN(OCl)2N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen gas molecules, two nitroxyl molecules, and one CrN(OCl)2 cluster. In the CrN(OCl)2 cluster, Cr6+ is bonded in a 4-coordinate geometry to one N+0.50+ and three O2- atoms. The Cr–N bond length is 1.56 Å. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. N+0.50+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one Cl1- atom. The O–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom.

Publication Date:
Other Number(s):
mp-1214206
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; CrN4Cl2O3; Cl-Cr-N-O
OSTI Identifier:
1699351
DOI:
https://doi.org/10.17188/1699351

Citation Formats

The Materials Project. Materials Data on CrN4Cl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699351.
The Materials Project. Materials Data on CrN4Cl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1699351
The Materials Project. 2020. "Materials Data on CrN4Cl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1699351. https://www.osti.gov/servlets/purl/1699351. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1699351,
title = {Materials Data on CrN4Cl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN(OCl)2N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen gas molecules, two nitroxyl molecules, and one CrN(OCl)2 cluster. In the CrN(OCl)2 cluster, Cr6+ is bonded in a 4-coordinate geometry to one N+0.50+ and three O2- atoms. The Cr–N bond length is 1.56 Å. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. N+0.50+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one Cl1- atom. The O–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1699351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}