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Title: Materials Data on Na3FeF6 by Materials Project

Abstract

Na3FeF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ andmore » one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560311
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; Na3FeF6; F-Fe-Na
OSTI Identifier:
1271381
DOI:
https://doi.org/10.17188/1271381

Citation Formats

The Materials Project. Materials Data on Na3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271381.
The Materials Project. Materials Data on Na3FeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1271381
The Materials Project. 2020. "Materials Data on Na3FeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1271381. https://www.osti.gov/servlets/purl/1271381. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1271381,
title = {Materials Data on Na3FeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3FeF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom.},
doi = {10.17188/1271381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}