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Title: Materials Data on NaH4CNO2 by Materials Project

Abstract

Na(H2O)2CN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two Na(H2O)2 clusters. In each Na(H2O)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 water-like geometry to one Na1+ and two H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-632685
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; NaH4CNO2; C-H-N-Na-O
OSTI Identifier:
1279333
DOI:
https://doi.org/10.17188/1279333

Citation Formats

The Materials Project. Materials Data on NaH4CNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279333.
The Materials Project. Materials Data on NaH4CNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1279333
The Materials Project. 2020. "Materials Data on NaH4CNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1279333. https://www.osti.gov/servlets/purl/1279333. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1279333,
title = {Materials Data on NaH4CNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(H2O)2CN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two Na(H2O)2 clusters. In each Na(H2O)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1279333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}