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Title: Materials Data on NaH4CNO2 by Materials Project

Abstract

NaCNH4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaCNH4O2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to two equivalent N3- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.77 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Theremore » are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706281
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; NaH4CNO2; C-H-N-Na-O
OSTI Identifier:
1286151
DOI:
10.17188/1286151

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH4CNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286151.
Persson, Kristin, & Project, Materials. Materials Data on NaH4CNO2 by Materials Project. United States. doi:10.17188/1286151.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH4CNO2 by Materials Project". United States. doi:10.17188/1286151. https://www.osti.gov/servlets/purl/1286151. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1286151,
title = {Materials Data on NaH4CNO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCNH4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaCNH4O2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to two equivalent N3- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.77 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1286151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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