Materials Data on CsHSO2 by Materials Project

doi:10.17188/1682835

Title: Materials Data on CsHSO2 by Materials Project

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Abstract

Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three 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 water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1106125

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; CsHSO2; Cs-H-O-S

OSTI Identifier:: 1682835

DOI:: https://doi.org/10.17188/1682835

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                    The Materials Project. Materials Data on CsHSO2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1682835.

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                    The Materials Project. Materials Data on CsHSO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682835

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                    The Materials Project. 2018.  
"Materials Data on CsHSO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682835.  https://www.osti.gov/servlets/purl/1682835. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1682835,

  title        = {Materials Data on CsHSO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three 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 water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S2+ atom.},

  doi          = {10.17188/1682835},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1682835

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