U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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}
}