Materials Data on K2NaFeF6 by Materials Project

doi:10.17188/1270446

Title: Materials Data on K2NaFeF6 by Materials Project

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Abstract

K2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent FeF6 octahedra. All K–F bond lengths are 3.00 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-558674

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; K2NaFeF6; F-Fe-K-Na

OSTI Identifier:: 1270446

DOI:: https://doi.org/10.17188/1270446

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                    The Materials Project. Materials Data on K2NaFeF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270446.

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                    The Materials Project. Materials Data on K2NaFeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270446

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                    The Materials Project. 2020.  
"Materials Data on K2NaFeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270446.  https://www.osti.gov/servlets/purl/1270446. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1270446,

  title        = {Materials Data on K2NaFeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent FeF6 octahedra. All K–F bond lengths are 3.00 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Fe3+ atom.},

  doi          = {10.17188/1270446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270446

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