Materials Data on CsH7O4 by Materials Project

doi:10.17188/1202337

Title: Materials Data on CsH7O4 by Materials Project

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Abstract

Cs(H2O)2H3O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cs(H2O)2 ribbons oriented in the (0, 1, 0) direction and two H3O2 ribbons oriented in the (0, 1, 0) direction. In each Cs(H2O)2 ribbon, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.21 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-28204

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; CsH7O4; Cs-H-O

OSTI Identifier:: 1202337

DOI:: https://doi.org/10.17188/1202337

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                    The Materials Project. Materials Data on CsH7O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202337.

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                    The Materials Project. Materials Data on CsH7O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202337

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                    The Materials Project. 2020.  
"Materials Data on CsH7O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202337.  https://www.osti.gov/servlets/purl/1202337. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1202337,

  title        = {Materials Data on CsH7O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(H2O)2H3O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cs(H2O)2 ribbons oriented in the (0, 1, 0) direction and two H3O2 ribbons oriented in the (0, 1, 0) direction. In each Cs(H2O)2 ribbon, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.21 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In each H3O2 ribbon, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms.},

  doi          = {10.17188/1202337},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202337

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