Materials Data on CsBrF6 by Materials Project

doi:10.17188/1265005

Title: Materials Data on CsBrF6 by Materials Project

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Abstract

CsBrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BrF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.20 Å) and six longer (3.36 Å) Cs–F bond lengths. Br5+ is bonded to six equivalent F1- atoms to form BrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Br–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Br5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-541226

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; CsBrF6; Br-Cs-F

OSTI Identifier:: 1265005

DOI:: https://doi.org/10.17188/1265005

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                    The Materials Project. Materials Data on CsBrF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265005.

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                    The Materials Project. Materials Data on CsBrF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265005

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                    The Materials Project. 2020.  
"Materials Data on CsBrF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265005.  https://www.osti.gov/servlets/purl/1265005. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1265005,

  title        = {Materials Data on CsBrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsBrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BrF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.20 Å) and six longer (3.36 Å) Cs–F bond lengths. Br5+ is bonded to six equivalent F1- atoms to form BrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Br–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Br5+ atom.},

  doi          = {10.17188/1265005},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265005

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