Materials Data on H3CSO4F3 by Materials Project

doi:10.17188/1200051

Title: Materials Data on H3CSO4F3 by Materials Project

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Abstract

CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-24357

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; H3CSO4F3; C-F-H-O-S

OSTI Identifier:: 1200051

DOI:: https://doi.org/10.17188/1200051

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                    The Materials Project. Materials Data on H3CSO4F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200051.

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                    The Materials Project. Materials Data on H3CSO4F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200051

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                    The Materials Project. 2020.  
"Materials Data on H3CSO4F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200051.  https://www.osti.gov/servlets/purl/1200051. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1200051,

  title        = {Materials Data on H3CSO4F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.},

  doi          = {10.17188/1200051},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200051

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