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Title: Materials Data on H6CN4O by Materials Project

Abstract

CH6N4O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbohydrazide molecules. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two equivalent H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore » geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-24207
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; H6CN4O; C-H-N-O
OSTI Identifier:
1199977
DOI:
https://doi.org/10.17188/1199977

Citation Formats

The Materials Project. Materials Data on H6CN4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199977.
The Materials Project. Materials Data on H6CN4O by Materials Project. United States. doi:https://doi.org/10.17188/1199977
The Materials Project. 2020. "Materials Data on H6CN4O by Materials Project". United States. doi:https://doi.org/10.17188/1199977. https://www.osti.gov/servlets/purl/1199977. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199977,
title = {Materials Data on H6CN4O by Materials Project},
author = {The Materials Project},
abstractNote = {CH6N4O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbohydrazide molecules. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two equivalent H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1199977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}