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Title: Materials Data on NaVS2 by Materials Project

Abstract

NaVS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent VS6 octahedra, edges with three equivalent VS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (2.85 Å) and three longer (2.89 Å) Na–S bond lengths. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent VS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All V–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form edge-sharing SNa3V3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent V3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-10225
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; NaVS2; Na-S-V
OSTI Identifier:
1186832
DOI:
https://doi.org/10.17188/1186832

Citation Formats

The Materials Project. Materials Data on NaVS2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1186832.
The Materials Project. Materials Data on NaVS2 by Materials Project. United States. doi:https://doi.org/10.17188/1186832
The Materials Project. 2017. "Materials Data on NaVS2 by Materials Project". United States. doi:https://doi.org/10.17188/1186832. https://www.osti.gov/servlets/purl/1186832. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1186832,
title = {Materials Data on NaVS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaVS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent VS6 octahedra, edges with three equivalent VS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (2.85 Å) and three longer (2.89 Å) Na–S bond lengths. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent VS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All V–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form edge-sharing SNa3V3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent V3+ atoms.},
doi = {10.17188/1186832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed May 10 00:00:00 EDT 2017},
month = {Wed May 10 00:00:00 EDT 2017}
}