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

Title: Materials Data on Na3VF6 by Materials Project

Abstract

Na3VF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.76 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.25–2.35 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one V3+ atom to form distorted corner-sharing FNa3V tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556633
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; Na3VF6; F-Na-V
OSTI Identifier:
1269454
DOI:
10.17188/1269454

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269454.
Persson, Kristin, & Project, Materials. Materials Data on Na3VF6 by Materials Project. United States. doi:10.17188/1269454.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3VF6 by Materials Project". United States. doi:10.17188/1269454. https://www.osti.gov/servlets/purl/1269454. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1269454,
title = {Materials Data on Na3VF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3VF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.76 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.25–2.35 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one V3+ atom to form distorted corner-sharing FNa3V tetrahedra.},
doi = {10.17188/1269454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: