Materials Data on Na3AlF6 by Materials Project

doi:10.17188/1267253

Title: Materials Data on Na3AlF6 by Materials Project

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Abstract

Na3AlF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Na–F bond distances ranging from 2.62–3.09 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.20 Å) and two longer (2.21 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Al–F bond lengths are 1.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to five Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Na1+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-5468

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; Na3AlF6; Al-F-Na

OSTI Identifier:: 1267253

DOI:: https://doi.org/10.17188/1267253

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                    The Materials Project. Materials Data on Na3AlF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267253.

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                    The Materials Project. Materials Data on Na3AlF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267253

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                    The Materials Project. 2020.  
"Materials Data on Na3AlF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267253.  https://www.osti.gov/servlets/purl/1267253. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267253,

  title        = {Materials Data on Na3AlF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3AlF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Na–F bond distances ranging from 2.62–3.09 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.20 Å) and two longer (2.21 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Al–F bond lengths are 1.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to five Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Na1+ and one Al3+ atom.},

  doi          = {10.17188/1267253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267253

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