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Title: Materials Data on Na4MgC6(SN)6 by Materials Project

Abstract

Na4MgC6(NS)6 crystallizes in the trigonal P-31c 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 three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555524
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; Na4MgC6(SN)6; C-Mg-N-Na-S
OSTI Identifier:
1268856
DOI:
10.17188/1268856

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4MgC6(SN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268856.
Persson, Kristin, & Project, Materials. Materials Data on Na4MgC6(SN)6 by Materials Project. United States. doi:10.17188/1268856.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4MgC6(SN)6 by Materials Project". United States. doi:10.17188/1268856. https://www.osti.gov/servlets/purl/1268856. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268856,
title = {Materials Data on Na4MgC6(SN)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4MgC6(NS)6 crystallizes in the trigonal P-31c 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 three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.},
doi = {10.17188/1268856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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