Materials Data on K3MnF6 by Materials Project

doi:10.17188/1677316

Title: Materials Data on K3MnF6 by Materials Project

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Abstract

K3MnF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, 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 KF6 octahedra, and faces with four equivalent MnF6 octahedra. All K–F bond lengths are 3.16 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Mn3+ atom.

Authors:: The Materials Project

Publication Date:: 2018-08-15

Other Number(s):: mp-1111694

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; K3MnF6; F-K-Mn

OSTI Identifier:: 1677316

DOI:: https://doi.org/10.17188/1677316

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                    The Materials Project. Materials Data on K3MnF6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677316.

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                    The Materials Project. Materials Data on K3MnF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677316

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                    The Materials Project. 2018.  
"Materials Data on K3MnF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677316.  https://www.osti.gov/servlets/purl/1677316. Pub date:Wed Aug 15 00:00:00 EDT 2018

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@article{osti_1677316,

  title        = {Materials Data on K3MnF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3MnF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, 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 KF6 octahedra, and faces with four equivalent MnF6 octahedra. All K–F bond lengths are 3.16 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Mn3+ atom.},

  doi          = {10.17188/1677316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1677316

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