Materials Data on Cs4CO4 by Materials Project

doi:10.17188/1272390

Title: Materials Data on Cs4CO4 by Materials Project

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Abstract

Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-562815

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; Cs4CO4; C-Cs-O

OSTI Identifier:: 1272390

DOI:: https://doi.org/10.17188/1272390

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                    The Materials Project. Materials Data on Cs4CO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272390.

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                    The Materials Project. Materials Data on Cs4CO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272390

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                    The Materials Project. 2020.  
"Materials Data on Cs4CO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272390.  https://www.osti.gov/servlets/purl/1272390. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272390,

  title        = {Materials Data on Cs4CO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.},

  doi          = {10.17188/1272390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272390

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