Materials Data on CsH5O3 by Materials Project

doi:10.17188/1264910

Title: Materials Data on CsH5O3 by Materials Project

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Abstract

CsH5O3 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two CsH5O3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Cs–H bond length is 3.10 Å. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. There are ten 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 (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. 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. 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. In themore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-541005

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; CsH5O3; Cs-H-O

OSTI Identifier:: 1264910

DOI:: https://doi.org/10.17188/1264910

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                    The Materials Project. Materials Data on CsH5O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264910.

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                    The Materials Project. Materials Data on CsH5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264910

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                    The Materials Project. 2020.  
"Materials Data on CsH5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264910.  https://www.osti.gov/servlets/purl/1264910. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1264910,

  title        = {Materials Data on CsH5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsH5O3 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two CsH5O3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Cs–H bond length is 3.10 Å. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. There are ten 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 (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. 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. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one 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 the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.},

  doi          = {10.17188/1264910},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264910

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