Materials Data on Na3SO4F by Materials Project

doi:10.17188/1666896

Title: Materials Data on Na3SO4F by Materials Project

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Abstract

Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are one shorter (2.44 Å) and one longer (2.50 Å) Na–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. F1- is bonded to six equivalent Na1+ atoms to form corner-sharing FNa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

Authors:: The Materials Project

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

Other Number(s):: mp-1186075

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; Na3SO4F; F-Na-O-S

OSTI Identifier:: 1666896

DOI:: https://doi.org/10.17188/1666896

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                    The Materials Project. Materials Data on Na3SO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666896.

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                    The Materials Project. Materials Data on Na3SO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1666896

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                    The Materials Project. 2020.  
"Materials Data on Na3SO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1666896.  https://www.osti.gov/servlets/purl/1666896. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1666896,

  title        = {Materials Data on Na3SO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are one shorter (2.44 Å) and one longer (2.50 Å) Na–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. F1- is bonded to six equivalent Na1+ atoms to form corner-sharing FNa6 octahedra. The corner-sharing octahedral tilt angles are 1°.},

  doi          = {10.17188/1666896},

  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/10.17188/1666896

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