Materials Data on BrF3 by Materials Project

doi:10.17188/1199403

Title: Materials Data on BrF3 by Materials Project

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Abstract

BrF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrF3 ribbons oriented in the (0, 0, 1) direction. 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 1.80–2.20 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Br atoms. In the third F site, F is bonded in a single-bond geometry to one Br atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-23297

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; BrF3; Br-F

OSTI Identifier:: 1199403

DOI:: https://doi.org/10.17188/1199403

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                    The Materials Project. Materials Data on BrF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199403.

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                    The Materials Project. Materials Data on BrF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199403

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                    The Materials Project. 2020.  
"Materials Data on BrF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199403.  https://www.osti.gov/servlets/purl/1199403. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199403,

  title        = {Materials Data on BrF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BrF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrF3 ribbons oriented in the (0, 0, 1) direction. 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 1.80–2.20 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Br atoms. In the third F site, F is bonded in a single-bond geometry to one Br atom.},

  doi          = {10.17188/1199403},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199403

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