Materials Data on CBr3F by Materials Project

doi:10.17188/1202821

Title: Materials Data on CBr3F by Materials Project

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Abstract

CFBr3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tribromofluoromethane molecules. C4+ is bonded in a distorted tetrahedral geometry to three Br1- and one F1- atom. There is two shorter (1.95 Å) and one longer (1.96 Å) C–Br bond length. The C–F bond length is 1.36 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

Publication Date:: 2020-07-24

Other Number(s):: mp-28765

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-C-F; CBr3F; crystal structure

OSTI Identifier:: 1202821

DOI:: https://doi.org/10.17188/1202821

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                    Materials Data on CBr3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202821.

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                    Materials Data on CBr3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1202821

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                    2020.  
"Materials Data on CBr3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1202821.  https://www.osti.gov/servlets/purl/1202821. Pub date:Fri Jul 24 04:00:00 UTC 2020

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@article{osti_1202821,

  title        = {Materials Data on CBr3F by Materials Project},

  
  abstractNote = {CFBr3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tribromofluoromethane molecules. C4+ is bonded in a distorted tetrahedral geometry to three Br1- and one F1- atom. There is two shorter (1.95 Å) and one longer (1.96 Å) C–Br bond length. The C–F bond length is 1.36 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1202821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202821

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