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Title: Materials Data on NaC4N3 by Materials Project

Abstract

Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+more » atom.« less

Publication Date:
Other Number(s):
mp-574822
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; NaC4N3; C-N-Na
OSTI Identifier:
1276597
DOI:
10.17188/1276597

Citation Formats

The Materials Project. Materials Data on NaC4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276597.
The Materials Project. Materials Data on NaC4N3 by Materials Project. United States. doi:10.17188/1276597.
The Materials Project. 2020. "Materials Data on NaC4N3 by Materials Project". United States. doi:10.17188/1276597. https://www.osti.gov/servlets/purl/1276597. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276597,
title = {Materials Data on NaC4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.},
doi = {10.17188/1276597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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