Materials Data on Ba(BrF4)2 by Materials Project

doi:10.17188/1744930

Title: Materials Data on Ba(BrF4)2 by Materials Project

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Abstract

Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190125

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; Ba(BrF4)2; Ba-Br-F

OSTI Identifier:: 1744930

DOI:: https://doi.org/10.17188/1744930

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                    The Materials Project. Materials Data on Ba(BrF4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744930.

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                    The Materials Project. Materials Data on Ba(BrF4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744930

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                    The Materials Project. 2020.  
"Materials Data on Ba(BrF4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744930.  https://www.osti.gov/servlets/purl/1744930. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744930,

  title        = {Materials Data on Ba(BrF4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.},

  doi          = {10.17188/1744930},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744930

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