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Title: Materials Data on Na3ScF6 by Materials Project

Abstract

Na3ScF6 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 2.33–2.82 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Na–F bond distances ranging from 2.26–2.38 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form distorted corner-sharing FNa3Sc tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4185
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; Na3ScF6; F-Na-Sc
OSTI Identifier:
1207939
DOI:
10.17188/1207939

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3ScF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207939.
Persson, Kristin, & Project, Materials. Materials Data on Na3ScF6 by Materials Project. United States. doi:10.17188/1207939.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3ScF6 by Materials Project". United States. doi:10.17188/1207939. https://www.osti.gov/servlets/purl/1207939. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207939,
title = {Materials Data on Na3ScF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3ScF6 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 2.33–2.82 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Na–F bond distances ranging from 2.26–2.38 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form distorted corner-sharing FNa3Sc tetrahedra.},
doi = {10.17188/1207939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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