U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-17939
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Na-Si; Na2SiF6; crystal structure
- OSTI Identifier:
- 1192785
- DOI:
- https://doi.org/10.17188/1192785
Citation Formats
Materials Data on Na2SiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192785.
Materials Data on Na2SiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1192785
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 04:00:00 UTC 2020
@article{osti_1192785,
title = {Materials Data on Na2SiF6 by 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}
}