Materials Data on K2ScInF6 by Materials Project

doi:10.17188/1694769

Title: Materials Data on K2ScInF6 by Materials Project

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Abstract

K2ScInF6 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 ScF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.28 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.59 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Sc3+, and one In1+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1112179

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; K2ScInF6; F-In-K-Sc

OSTI Identifier:: 1694769

DOI:: https://doi.org/10.17188/1694769

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                    The Materials Project. Materials Data on K2ScInF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694769.

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                    The Materials Project. Materials Data on K2ScInF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694769

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                    The Materials Project. 2020.  
"Materials Data on K2ScInF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694769.  https://www.osti.gov/servlets/purl/1694769. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694769,

  title        = {Materials Data on K2ScInF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ScInF6 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 ScF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.28 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.59 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Sc3+, and one In1+ atom.},

  doi          = {10.17188/1694769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1694769

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