Materials Data on Cs2H6CO6 by Materials Project

doi:10.17188/1291312

Title: Materials Data on Cs2H6CO6 by Materials Project

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Abstract

Cs2CH6O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.02 Å) and one longer (3.16 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.05–3.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-758948

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; Cs2H6CO6; C-Cs-H-O

OSTI Identifier:: 1291312

DOI:: https://doi.org/10.17188/1291312

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                    The Materials Project. Materials Data on Cs2H6CO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291312.

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                    The Materials Project. Materials Data on Cs2H6CO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291312

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                    The Materials Project. 2020.  
"Materials Data on Cs2H6CO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291312.  https://www.osti.gov/servlets/purl/1291312. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1291312,

  title        = {Materials Data on Cs2H6CO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CH6O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.02 Å) and one longer (3.16 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.05–3.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C4+ atom.},

  doi          = {10.17188/1291312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291312

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