Materials Data on H3SO4F by Materials Project

doi:10.17188/1200107

Title: Materials Data on H3SO4F by Materials Project

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Abstract

HFH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HFH2SO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a single-bond geometry tomore » one S6+ atom.« less

Authors:: The Materials Project

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

Other Number(s):: mp-24463

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H3SO4F; F-H-O-S

OSTI Identifier:: 1200107

DOI:: https://doi.org/10.17188/1200107

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                    The Materials Project. Materials Data on H3SO4F by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1200107.

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                    The Materials Project. Materials Data on H3SO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1200107

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                    The Materials Project. 2017.  
"Materials Data on H3SO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1200107.  https://www.osti.gov/servlets/purl/1200107. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1200107,

  title        = {Materials Data on H3SO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HFH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HFH2SO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1200107},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1200107

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