Materials Data on Na3CoF6 by Materials Project

doi:10.17188/1716893

Title: Materials Data on Na3CoF6 by Materials Project

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Abstract

Na3CoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CoF6 octahedra. All Na–F bond lengths are 2.90 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.18 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Co3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1111934

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; Na3CoF6; Co-F-Na

OSTI Identifier:: 1716893

DOI:: https://doi.org/10.17188/1716893

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                    The Materials Project. Materials Data on Na3CoF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716893.

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                    The Materials Project. Materials Data on Na3CoF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716893

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                    The Materials Project. 2020.  
"Materials Data on Na3CoF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716893.  https://www.osti.gov/servlets/purl/1716893. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1716893,

  title        = {Materials Data on Na3CoF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CoF6 octahedra. All Na–F bond lengths are 2.90 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.18 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Co3+ atom.},

  doi          = {10.17188/1716893},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716893

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