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Title: Materials Data on NaVS2 by Materials Project

Abstract

NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–S bond lengths are 2.84 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-10224
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; NaVS2; Na-S-V
OSTI Identifier:
1186831
DOI:
10.17188/1186831

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaVS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186831.
Persson, Kristin, & Project, Materials. Materials Data on NaVS2 by Materials Project. United States. doi:10.17188/1186831.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaVS2 by Materials Project". United States. doi:10.17188/1186831. https://www.osti.gov/servlets/purl/1186831. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186831,
title = {Materials Data on NaVS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–S bond lengths are 2.84 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1186831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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