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Title: Materials Data on Na(Nb3Se4)2 by Materials Project

Abstract

Na(Nb3Se4)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 Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.

Publication Date:
Other Number(s):
mp-1221416
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; Na(Nb3Se4)2; Na-Nb-Se
OSTI Identifier:
1727473
DOI:
https://doi.org/10.17188/1727473

Citation Formats

The Materials Project. Materials Data on Na(Nb3Se4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727473.
The Materials Project. Materials Data on Na(Nb3Se4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727473
The Materials Project. 2020. "Materials Data on Na(Nb3Se4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727473. https://www.osti.gov/servlets/purl/1727473. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727473,
title = {Materials Data on Na(Nb3Se4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(Nb3Se4)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 Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.},
doi = {10.17188/1727473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}