Materials Data on Cs2NaAsF6 by Materials Project

doi:10.17188/1753640

Title: Materials Data on Cs2NaAsF6 by Materials Project

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Abstract

Cs2NaAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.43 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1112596

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; Cs2NaAsF6; As-Cs-F-Na

OSTI Identifier:: 1753640

DOI:: https://doi.org/10.17188/1753640

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                    The Materials Project. Materials Data on Cs2NaAsF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753640.

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                    The Materials Project. Materials Data on Cs2NaAsF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753640

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                    The Materials Project. 2020.  
"Materials Data on Cs2NaAsF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753640.  https://www.osti.gov/servlets/purl/1753640. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1753640,

  title        = {Materials Data on Cs2NaAsF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2NaAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.43 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.},

  doi          = {10.17188/1753640},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753640

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