Materials Data on S2Xe(O3F)2 by Materials Project

doi:10.17188/1672889

Title: Materials Data on S2Xe(O3F)2 by Materials Project

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Abstract

XeS2(O3F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeS2(O3F)2 clusters. Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Xe–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.55 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom.more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1194972

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-S-Xe; S2Xe(O3F)2; crystal structure

OSTI Identifier:: 1672889

DOI:: https://doi.org/10.17188/1672889

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                    Materials Data on S2Xe(O3F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672889.

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                    Materials Data on S2Xe(O3F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672889

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                    2020.  
"Materials Data on S2Xe(O3F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672889.  https://www.osti.gov/servlets/purl/1672889. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1672889,

  title        = {Materials Data on S2Xe(O3F)2 by Materials Project},

  
  abstractNote = {XeS2(O3F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeS2(O3F)2 clusters. Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Xe–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.55 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1672889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672889

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