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Title: Materials Data on H6C3(NO)2 by Materials Project

Abstract

C3H6(NO)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methylenediformamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the second C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to two N3- and two H1+ atoms. Both C–N bond lengths are 1.46 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+more » atom. The N–H bond length is 1.04 Å. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203544
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; H6C3(NO)2; C-H-N-O
OSTI Identifier:
1732081
DOI:
https://doi.org/10.17188/1732081

Citation Formats

The Materials Project. Materials Data on H6C3(NO)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732081.
The Materials Project. Materials Data on H6C3(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732081
The Materials Project. 2019. "Materials Data on H6C3(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732081. https://www.osti.gov/servlets/purl/1732081. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732081,
title = {Materials Data on H6C3(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H6(NO)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methylenediformamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the second C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to two N3- and two H1+ atoms. Both C–N bond lengths are 1.46 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.04 Å. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.},
doi = {10.17188/1732081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}