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Title: Materials Data on H6CN4O3 by Materials Project

Abstract

N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded inmore » a bent 120 degrees geometry to two equivalent H1+ atoms.« less

Publication Date:
Other Number(s):
mp-643099
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; H6CN4O3; C-H-N-O
OSTI Identifier:
1280263
DOI:
10.17188/1280263

Citation Formats

The Materials Project. Materials Data on H6CN4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280263.
The Materials Project. Materials Data on H6CN4O3 by Materials Project. United States. doi:10.17188/1280263.
The Materials Project. 2020. "Materials Data on H6CN4O3 by Materials Project". United States. doi:10.17188/1280263. https://www.osti.gov/servlets/purl/1280263. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280263,
title = {Materials Data on H6CN4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms.},
doi = {10.17188/1280263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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