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Title: Materials Data on Na3NiF6 by Materials Project

Abstract

Na3NiF6 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 2.32–2.74 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Na–F bond distances ranging from 2.24–2.33 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Ni–F bond distances ranging from 1.91–1.94 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 Ni3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Ni3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-554649
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; Na3NiF6; F-Na-Ni
OSTI Identifier:
1267999
DOI:
https://doi.org/10.17188/1267999

Citation Formats

The Materials Project. Materials Data on Na3NiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267999.
The Materials Project. Materials Data on Na3NiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1267999
The Materials Project. 2020. "Materials Data on Na3NiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1267999. https://www.osti.gov/servlets/purl/1267999. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267999,
title = {Materials Data on Na3NiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3NiF6 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 2.32–2.74 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Na–F bond distances ranging from 2.24–2.33 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Ni–F bond distances ranging from 1.91–1.94 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 Ni3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Ni3+ atom.},
doi = {10.17188/1267999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}