Materials Data on CsAlH24(SO10)2 by Materials Project

doi:10.17188/1287186

Title: Materials Data on CsAlH24(SO10)2 by Materials Project

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Abstract

Cs(H2O)6AlO6(H2)6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four hydrogen molecules, eight sulfuric acid molecules, four AlO6 clusters, and four Cs(H2O)6 clusters. In each AlO6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.86 Å. O2- is bonded in a single-bond geometry to one Al3+ atom. In each Cs(H2O)6 cluster, Cs1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.71 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 0.98 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. O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Sep 15 00:00:00 EDT 2015

Other Number(s):: mp-720464

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; CsAlH24(SO10)2; Al-Cs-H-O-S

OSTI Identifier:: 1287186

DOI:: https://doi.org/10.17188/1287186

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                    The Materials Project. Materials Data on CsAlH24(SO10)2 by Materials Project.  United States: N. p., 2015. 
        Web.  doi:10.17188/1287186.

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                    The Materials Project. Materials Data on CsAlH24(SO10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287186

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                    The Materials Project. 2015.  
"Materials Data on CsAlH24(SO10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287186.  https://www.osti.gov/servlets/purl/1287186. Pub date:Tue Sep 15 00:00:00 EDT 2015

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@article{osti_1287186,

  title        = {Materials Data on CsAlH24(SO10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(H2O)6AlO6(H2)6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four hydrogen molecules, eight sulfuric acid molecules, four AlO6 clusters, and four Cs(H2O)6 clusters. In each AlO6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.86 Å. O2- is bonded in a single-bond geometry to one Al3+ atom. In each Cs(H2O)6 cluster, Cs1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.71 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 0.98 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. O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.},

  doi          = {10.17188/1287186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Sep 15 00:00:00 EDT 2015},

  month        = {Tue Sep 15 00:00:00 EDT 2015}

}

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DOI: https://doi.org/10.17188/1287186

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