DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H6CNClO by Materials Project

Abstract

CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to onemore » H+0.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200973
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H6CNClO; C-Cl-H-N-O
OSTI Identifier:
1734102
DOI:
https://doi.org/10.17188/1734102

Citation Formats

The Materials Project. Materials Data on H6CNClO by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1734102.
The Materials Project. Materials Data on H6CNClO by Materials Project. United States. doi:https://doi.org/10.17188/1734102
The Materials Project. 2019. "Materials Data on H6CNClO by Materials Project". United States. doi:https://doi.org/10.17188/1734102. https://www.osti.gov/servlets/purl/1734102. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1734102,
title = {Materials Data on H6CNClO by Materials Project},
author = {The Materials Project},
abstractNote = {CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to one H+0.67+ atom.},
doi = {10.17188/1734102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}