Materials Data on K2TlCuF6 by Materials Project

doi:10.17188/1676835

Title: Materials Data on K2TlCuF6 by Materials Project

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Abstract

K2CuTlF6 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 CuF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.10 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.06 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.32 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Tl3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1112168

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; K2TlCuF6; Cu-F-K-Tl

OSTI Identifier:: 1676835

DOI:: https://doi.org/10.17188/1676835

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                    The Materials Project. Materials Data on K2TlCuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676835.

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                    The Materials Project. Materials Data on K2TlCuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676835

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                    The Materials Project. 2020.  
"Materials Data on K2TlCuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676835.  https://www.osti.gov/servlets/purl/1676835. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676835,

  title        = {Materials Data on K2TlCuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CuTlF6 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 CuF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.10 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.06 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.32 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Tl3+ atom.},

  doi          = {10.17188/1676835},

  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/10.17188/1676835

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