Materials Data on H6C2SO4 by Materials Project

doi:10.17188/1652527

Title: Materials Data on H6C2SO4 by Materials Project

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Abstract

(CH3)2SO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dimethyl sulfate molecules. C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH3O tetrahedra. There is two shorter (1.44 Å) and two longer (1.59 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192689

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; H6C2SO4; C-H-O-S

OSTI Identifier:: 1652527

DOI:: https://doi.org/10.17188/1652527

Citation Formats


                    The Materials Project. Materials Data on H6C2SO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652527.

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                    The Materials Project. Materials Data on H6C2SO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652527

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                    The Materials Project. 2019.  
"Materials Data on H6C2SO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652527.  https://www.osti.gov/servlets/purl/1652527. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1652527,

  title        = {Materials Data on H6C2SO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3)2SO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dimethyl sulfate molecules. C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH3O tetrahedra. There is two shorter (1.44 Å) and two longer (1.59 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom.},

  doi          = {10.17188/1652527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1652527

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