Materials Data on H2SO4 by Materials Project

doi:10.17188/1278384

Title: Materials Data on H2SO4 by Materials Project

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Abstract

H2SO4 is Protactinium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. there are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

Publication Date:: Wed Jul 22 04:00:00 UTC 2020

Other Number(s):: mp-625445

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; H-O-S; H2SO4; crystal structure

OSTI Identifier:: 1278384

DOI:: https://doi.org/10.17188/1278384

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                    Materials Data on H2SO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278384.

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                    Materials Data on H2SO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278384

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                    2020.  
"Materials Data on H2SO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278384.  https://www.osti.gov/servlets/purl/1278384. Pub date:Wed Jul 22 04:00:00 UTC 2020

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@article{osti_1278384,

  title        = {Materials Data on H2SO4 by Materials Project},

  
  abstractNote = {H2SO4 is Protactinium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. there are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1278384},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 04:00:00 UTC 2020},

  month        = {Wed Jul 22 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1278384

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Materials Data on H2SO4 by Materials Project

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H2SO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two H2SO4 sheets oriented in the (0, 0, 1) direction. 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+more »« less
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