Materials Data on BiOF by Materials Project

doi:10.17188/1291525

Title: Materials Data on BiOF by Materials Project

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Abstract

BiOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.27 Å) and three longer (2.41 Å) Bi–O bond lengths. There are three shorter (2.53 Å) and one longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

Publication Date:: 2020-07-23

Other Number(s):: mp-759883

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; Bi-F-O; BiOF; crystal structure

OSTI Identifier:: 1291525

DOI:: https://doi.org/10.17188/1291525

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                    Materials Data on BiOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291525.

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                    Materials Data on BiOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1291525

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                    2020.  
"Materials Data on BiOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1291525.  https://www.osti.gov/servlets/purl/1291525. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1291525,

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

  
  abstractNote = {BiOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.27 Å) and three longer (2.41 Å) Bi–O bond lengths. There are three shorter (2.53 Å) and one longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.},

  doi          = {10.17188/1291525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291525

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Materials Data on BiOF by Materials Project

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BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.26 Å. There are a spread of Bi–F bond distances ranging from 2.50–2.84 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

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BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent F1- atoms. There are one shorter (2.24 Å) and two longer (2.30 Å) Bi–O bond lengths. There are three shorter (2.50 Å) and one longer (2.89 Å) Bi–F bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

Dataset

BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F3 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are one shorter (2.46 Å) and two longer (2.49 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

Dataset

BiOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.37 Å. All Bi–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve equivalent FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. F1- is bonded to four equivalent Bi3+ atoms to form distorted FBi4 tetrahedra that share corners withmore »« less
Materials Data on BiOF by Materials Project

Dataset

BiOF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to two O2- and six F1- atoms. There are one shorter (2.19 Å) and one longer (2.70 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There aremore »« less

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