Materials Data on Cs2NaLiF6 by Materials Project

doi:10.17188/1316858

Title: Materials Data on Cs2NaLiF6 by Materials Project

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Abstract

Cs2NaLiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F 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 LiF6 octahedra. All Cs–F bond lengths are 3.13 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. Li is bonded to six equivalent F atoms to form LiF6 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 Li–F bond lengths are 2.08 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Li atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-989559

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; Cs2NaLiF6; Cs-F-Li-Na

OSTI Identifier:: 1316858

DOI:: https://doi.org/10.17188/1316858

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                    The Materials Project. Materials Data on Cs2NaLiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316858.

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                    The Materials Project. Materials Data on Cs2NaLiF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316858

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                    The Materials Project. 2020.  
"Materials Data on Cs2NaLiF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316858.  https://www.osti.gov/servlets/purl/1316858. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1316858,

  title        = {Materials Data on Cs2NaLiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2NaLiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F 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 LiF6 octahedra. All Cs–F bond lengths are 3.13 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. Li is bonded to six equivalent F atoms to form LiF6 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 Li–F bond lengths are 2.08 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Li atom.},

  doi          = {10.17188/1316858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316858

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