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Title: Materials Data on NaC2N3 by Materials Project

Abstract

NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.90 Å. In the third Na1+ site, Na1+ is bonded to six N3- atoms to form distorted edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.42–3.02 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ ismore » bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-570248
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; NaC2N3; C-N-Na
OSTI Identifier:
1275602
DOI:
https://doi.org/10.17188/1275602

Citation Formats

The Materials Project. Materials Data on NaC2N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275602.
The Materials Project. Materials Data on NaC2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1275602
The Materials Project. 2020. "Materials Data on NaC2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1275602. https://www.osti.gov/servlets/purl/1275602. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275602,
title = {Materials Data on NaC2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.90 Å. In the third Na1+ site, Na1+ is bonded to six N3- atoms to form distorted edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.42–3.02 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.},
doi = {10.17188/1275602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}