Materials Data on K4MgCu3F12 by Materials Project

doi:10.17188/1662662

Title: Materials Data on K4MgCu3F12 by Materials Project

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Abstract

K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with two equivalent MgF6 octahedra, and faces with six equivalent CuF6 octahedra. All K–F bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalentmore » K1+, one Mg2+, and one Cu2+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1147665

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; K4MgCu3F12; Cu-F-K-Mg

OSTI Identifier:: 1662662

DOI:: https://doi.org/10.17188/1662662

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                    The Materials Project. Materials Data on K4MgCu3F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662662.

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                    The Materials Project. Materials Data on K4MgCu3F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662662

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                    The Materials Project. 2020.  
"Materials Data on K4MgCu3F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662662.  https://www.osti.gov/servlets/purl/1662662. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662662,

  title        = {Materials Data on K4MgCu3F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with two equivalent MgF6 octahedra, and faces with six equivalent CuF6 octahedra. All K–F bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom.},

  doi          = {10.17188/1662662},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662662

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