Materials Data on K2IrF6 by Materials Project

doi:10.17188/1187610

Title: Materials Data on K2IrF6 by Materials Project

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Abstract

K2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of K–F bond distances ranging from 2.88–3.01 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ir4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-11174

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; K2IrF6; F-Ir-K

OSTI Identifier:: 1187610

DOI:: https://doi.org/10.17188/1187610

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                    The Materials Project. Materials Data on K2IrF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187610.

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                    The Materials Project. Materials Data on K2IrF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187610

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                    The Materials Project. 2020.  
"Materials Data on K2IrF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187610.  https://www.osti.gov/servlets/purl/1187610. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1187610,

  title        = {Materials Data on K2IrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of K–F bond distances ranging from 2.88–3.01 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ir4+ atom.},

  doi          = {10.17188/1187610},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187610

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