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Title: Materials Data on H4C(N2O)2 by Materials Project

Abstract

CH4(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of four CH4(N2O)2 ribbons oriented in the (-1, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The N–O bond length is 1.36 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.06 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore » one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1204989
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; H4C(N2O)2; C-H-N-O
OSTI Identifier:
1677703
DOI:
https://doi.org/10.17188/1677703

Citation Formats

The Materials Project. Materials Data on H4C(N2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677703.
The Materials Project. Materials Data on H4C(N2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677703
The Materials Project. 2020. "Materials Data on H4C(N2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677703. https://www.osti.gov/servlets/purl/1677703. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1677703,
title = {Materials Data on H4C(N2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CH4(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of four CH4(N2O)2 ribbons oriented in the (-1, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The N–O bond length is 1.36 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.06 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom.},
doi = {10.17188/1677703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}