Materials Data on CaH4SO6 by Materials Project

doi:10.17188/1288946

Title: Materials Data on CaH4SO6 by Materials Project

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Abstract

CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-753183

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; CaH4SO6; Ca-H-O-S

OSTI Identifier:: 1288946

DOI:: https://doi.org/10.17188/1288946

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                    The Materials Project. Materials Data on CaH4SO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288946.

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                    The Materials Project. Materials Data on CaH4SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288946

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                    The Materials Project. 2020.  
"Materials Data on CaH4SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288946.  https://www.osti.gov/servlets/purl/1288946. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1288946,

  title        = {Materials Data on CaH4SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom.},

  doi          = {10.17188/1288946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288946

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