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Title: Materials Data on Na2SiF6 by Materials Project

Abstract

Na2SiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent SiF6 octahedra, an edgeedge with one SiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the third F1- site,more » F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17939
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; Na2SiF6; F-Na-Si
OSTI Identifier:
1192785
DOI:
https://doi.org/10.17188/1192785

Citation Formats

The Materials Project. Materials Data on Na2SiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192785.
The Materials Project. Materials Data on Na2SiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1192785
The Materials Project. 2020. "Materials Data on Na2SiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1192785. https://www.osti.gov/servlets/purl/1192785. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192785,
title = {Materials Data on Na2SiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2SiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent SiF6 octahedra, an edgeedge with one SiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Si4+ atom.},
doi = {10.17188/1192785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}