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Title: Materials Data on HCNO by Materials Project

Abstract

CNHO is alpha oxygen structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There aremore » two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-24230
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; HCNO; C-H-N-O
OSTI Identifier:
1199989
DOI:
https://doi.org/10.17188/1199989

Citation Formats

The Materials Project. Materials Data on HCNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199989.
The Materials Project. Materials Data on HCNO by Materials Project. United States. doi:https://doi.org/10.17188/1199989
The Materials Project. 2020. "Materials Data on HCNO by Materials Project". United States. doi:https://doi.org/10.17188/1199989. https://www.osti.gov/servlets/purl/1199989. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199989,
title = {Materials Data on HCNO by Materials Project},
author = {The Materials Project},
abstractNote = {CNHO is alpha oxygen structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1199989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}