Materials Data on CsTiH24(SO10)2 by Materials Project

doi:10.17188/1285521

Title: Materials Data on CsTiH24(SO10)2 by Materials Project

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Abstract

CsTiH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.31 Å) and six longer (3.51 Å) Cs–O bond lengths. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.04 Å. There are four 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. All S–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Dec 07 00:00:00 EST 2017

Other Number(s):: mp-699489

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; CsTiH24(SO10)2; Cs-H-O-S-Ti

OSTI Identifier:: 1285521

DOI:: https://doi.org/10.17188/1285521

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                    The Materials Project. Materials Data on CsTiH24(SO10)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1285521.

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                    The Materials Project. Materials Data on CsTiH24(SO10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285521

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                    The Materials Project. 2017.  
"Materials Data on CsTiH24(SO10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285521.  https://www.osti.gov/servlets/purl/1285521. Pub date:Thu Dec 07 00:00:00 EST 2017

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@article{osti_1285521,

  title        = {Materials Data on CsTiH24(SO10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTiH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.31 Å) and six longer (3.51 Å) Cs–O bond lengths. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.04 Å. There are four 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom.},

  doi          = {10.17188/1285521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Dec 07 00:00:00 EST 2017},

  month        = {Thu Dec 07 00:00:00 EST 2017}

}

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DOI: https://doi.org/10.17188/1285521

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