Materials Data on SbOF by Materials Project

doi:10.17188/1290586

Title: Materials Data on SbOF by Materials Project

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Abstract

SbOF crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SbO3F2 square pyramids. There are one shorter (2.01 Å) and two longer (2.24 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.26 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb3+ atoms. F1- is bonded in a water-like geometry to two equivalent Sb3+ atoms.

Publication Date:: 2020-07-22

Other Number(s):: mp-756654

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; F-O-Sb; SbOF; crystal structure

OSTI Identifier:: 1290586

DOI:: https://doi.org/10.17188/1290586

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                    Materials Data on SbOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290586.

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                    Materials Data on SbOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1290586

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                    2020.  
"Materials Data on SbOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1290586.  https://www.osti.gov/servlets/purl/1290586. Pub date:Wed Jul 22 04:00:00 UTC 2020

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@article{osti_1290586,

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

  
  abstractNote = {SbOF crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SbO3F2 square pyramids. There are one shorter (2.01 Å) and two longer (2.24 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.26 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb3+ atoms. F1- is bonded in a water-like geometry to two equivalent Sb3+ atoms.},

  doi          = {10.17188/1290586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290586

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Materials Data on SbOF by Materials Project

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SbOF crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two SbOF ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded in a 3-coordinate geometry to two equivalent O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–F bond length is 2.00 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.
Materials Data on SbOF by Materials Project

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SbOF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SbOF ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form distorted edge-sharing SbO3F2 square pyramids. There are one shorter (2.06 Å) and two longer (2.21 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.32 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. F1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
Materials Data on SbOF by Materials Project

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SbOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.51 Å. There are a spread of Sb–F bond distances ranging from 2.11–2.74 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to three equivalent Sb3+ atoms.
Materials Data on SbOF by Materials Project

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SbOF crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SbOF clusters. Sb3+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one F1- atom. There is one shorter (1.96 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–F bond length is 1.97 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.
Materials Data on SbOF by Materials Project

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SbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.38 Å) Sb–F bond lengths. In the third Sb3+more »« less

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