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Title: Materials Data on H6CN3ClO by Materials Project

Abstract

CN3H6OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four CN3H6OCl ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal planar geometry to two N+2.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33-more » and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in an L-shaped geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-23909
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; H6CN3ClO; C-Cl-H-N-O
OSTI Identifier:
1199799
DOI:
https://doi.org/10.17188/1199799

Citation Formats

The Materials Project. Materials Data on H6CN3ClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199799.
The Materials Project. Materials Data on H6CN3ClO by Materials Project. United States. doi:https://doi.org/10.17188/1199799
The Materials Project. 2020. "Materials Data on H6CN3ClO by Materials Project". United States. doi:https://doi.org/10.17188/1199799. https://www.osti.gov/servlets/purl/1199799. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1199799,
title = {Materials Data on H6CN3ClO by Materials Project},
author = {The Materials Project},
abstractNote = {CN3H6OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four CN3H6OCl ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal planar geometry to two N+2.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in an L-shaped geometry to two H1+ atoms.},
doi = {10.17188/1199799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}