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Title: Materials Data on NaHCN2 by Materials Project

Abstract

NaCN2H crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.51 Å) and two longer (2.71 Å) Na–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-634434
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; NaHCN2; C-H-N-Na
OSTI Identifier:
1279464
DOI:
10.17188/1279464

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaHCN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279464.
Persson, Kristin, & Project, Materials. Materials Data on NaHCN2 by Materials Project. United States. doi:10.17188/1279464.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaHCN2 by Materials Project". United States. doi:10.17188/1279464. https://www.osti.gov/servlets/purl/1279464. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1279464,
title = {Materials Data on NaHCN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCN2H crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.51 Å) and two longer (2.71 Å) Na–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1279464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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