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Title: Materials Data on CrC6N12(ClO3)3 by Materials Project

Abstract

CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.

Publication Date:
Other Number(s):
mp-1204712
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; CrC6N12(ClO3)3; C-Cl-Cr-N-O
OSTI Identifier:
1757587
DOI:
https://doi.org/10.17188/1757587

Citation Formats

The Materials Project. Materials Data on CrC6N12(ClO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757587.
The Materials Project. Materials Data on CrC6N12(ClO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1757587
The Materials Project. 2020. "Materials Data on CrC6N12(ClO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1757587. https://www.osti.gov/servlets/purl/1757587. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757587,
title = {Materials Data on CrC6N12(ClO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.},
doi = {10.17188/1757587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}