Materials Data on K2BrCl6F by Materials Project

doi:10.17188/1316889

Title: Materials Data on K2BrCl6F by Materials Project

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Abstract

K2BrCl6F 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.46 Å. Cl1- is bonded to four equivalent K1+, one Br5+, and one F1- atom to form a mixture of distorted face, edge, and corner-sharing ClK4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.60 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-989591

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; K2BrCl6F; Br-Cl-F-K

OSTI Identifier:: 1316889

DOI:: https://doi.org/10.17188/1316889

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                    The Materials Project. Materials Data on K2BrCl6F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316889.

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                    The Materials Project. Materials Data on K2BrCl6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1316889

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                    The Materials Project. 2020.  
"Materials Data on K2BrCl6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1316889.  https://www.osti.gov/servlets/purl/1316889. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1316889,

  title        = {Materials Data on K2BrCl6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2BrCl6F 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.46 Å. Cl1- is bonded to four equivalent K1+, one Br5+, and one F1- atom to form a mixture of distorted face, edge, and corner-sharing ClK4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.60 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1316889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316889

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