Materials Data on K3VF6 by Materials Project

doi:10.17188/1652722

Title: Materials Data on K3VF6 by Materials Project

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Abstract

K3VF6 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 VF6 octahedra. All K–F bond lengths are 3.17 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent VF6 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. V3+ is bonded to six equivalent F1- atoms to form VF6 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 V–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five K1+ and one V3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1111308

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; K3VF6; F-K-V

OSTI Identifier:: 1652722

DOI:: https://doi.org/10.17188/1652722

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                    The Materials Project. Materials Data on K3VF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652722.

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                    The Materials Project. Materials Data on K3VF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652722

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                    The Materials Project. 2020.  
"Materials Data on K3VF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652722.  https://www.osti.gov/servlets/purl/1652722. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1652722,

  title        = {Materials Data on K3VF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3VF6 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 VF6 octahedra. All K–F bond lengths are 3.17 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent VF6 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. V3+ is bonded to six equivalent F1- atoms to form VF6 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 V–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five K1+ and one V3+ atom.},

  doi          = {10.17188/1652722},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652722

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