Materials Data on BH5(OF2)2 by Materials Project

doi:10.17188/1711591

Title: Materials Data on BH5(OF2)2 by Materials Project

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Abstract

BH5(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BH5(OF2)2 clusters. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.29 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry tomore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1196968

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; B-F-H-O; BH5(OF2)2; crystal structure

OSTI Identifier:: 1711591

DOI:: https://doi.org/10.17188/1711591

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                    Materials Data on BH5(OF2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711591.

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                    Materials Data on BH5(OF2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711591

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                    2020.  
"Materials Data on BH5(OF2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711591.  https://www.osti.gov/servlets/purl/1711591. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1711591,

  title        = {Materials Data on BH5(OF2)2 by Materials Project},

  
  abstractNote = {BH5(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BH5(OF2)2 clusters. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.29 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom.},

  doi          = {10.17188/1711591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711591

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