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Title: Materials Data on HCNO by Materials Project

Abstract

CNHO 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 equivalent 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 N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first 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. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 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. Inmore » 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

Authors:
Publication Date:
Other Number(s):
mp-1190216
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; HCNO; C-H-N-O
OSTI Identifier:
1666921
DOI:
https://doi.org/10.17188/1666921

Citation Formats

The Materials Project. Materials Data on HCNO by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666921.
The Materials Project. Materials Data on HCNO by Materials Project. United States. doi:https://doi.org/10.17188/1666921
The Materials Project. 2019. "Materials Data on HCNO by Materials Project". United States. doi:https://doi.org/10.17188/1666921. https://www.osti.gov/servlets/purl/1666921. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1666921,
title = {Materials Data on HCNO by Materials Project},
author = {The Materials Project},
abstractNote = {CNHO 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 equivalent 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 N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first 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. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 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 = {10.17188/1666921},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}