Materials Data on CsK2TiF6 by Materials Project

doi:10.17188/1748580

Title: Materials Data on CsK2TiF6 by Materials Project

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Abstract

CsK2TiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TiF6 octahedra. All K–F bond lengths are 3.39 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent K1+, and one Ti3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1112052

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; CsK2TiF6; Cs-F-K-Ti

OSTI Identifier:: 1748580

DOI:: https://doi.org/10.17188/1748580

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                    The Materials Project. Materials Data on CsK2TiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748580.

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                    The Materials Project. Materials Data on CsK2TiF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748580

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                    The Materials Project. 2020.  
"Materials Data on CsK2TiF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748580.  https://www.osti.gov/servlets/purl/1748580. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748580,

  title        = {Materials Data on CsK2TiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsK2TiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TiF6 octahedra. All K–F bond lengths are 3.39 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent K1+, and one Ti3+ atom.},

  doi          = {10.17188/1748580},

  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/10.17188/1748580

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