DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na(Nb3S4)2 by Materials Project

Abstract

Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1221421
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; Na(Nb3S4)2; Na-Nb-S
OSTI Identifier:
1684324
DOI:
https://doi.org/10.17188/1684324

Citation Formats

The Materials Project. Materials Data on Na(Nb3S4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684324.
The Materials Project. Materials Data on Na(Nb3S4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684324
The Materials Project. 2020. "Materials Data on Na(Nb3S4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684324. https://www.osti.gov/servlets/purl/1684324. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684324,
title = {Materials Data on Na(Nb3S4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.},
doi = {10.17188/1684324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}