Materials Data on Na2SiF6 by Materials Project

doi:10.17188/1192785

Title: Materials Data on Na2SiF6 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

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

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                    The Materials Project. Materials Data on Na2SiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192785.

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                    The Materials Project. Materials Data on Na2SiF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192785

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                    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

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@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         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192785

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