Materials Data on Cs4SiO4 by Materials Project

doi:10.17188/1734219

Title: Materials Data on Cs4SiO4 by Materials Project

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Abstract

Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.56 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–3.30 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four CsO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.87–3.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CsO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There ismore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1178463

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; Cs4SiO4; Cs-O-Si

OSTI Identifier:: 1734219

DOI:: https://doi.org/10.17188/1734219

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                    The Materials Project. Materials Data on Cs4SiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734219.

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                    The Materials Project. Materials Data on Cs4SiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734219

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                    The Materials Project. 2020.  
"Materials Data on Cs4SiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734219.  https://www.osti.gov/servlets/purl/1734219. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1734219,

  title        = {Materials Data on Cs4SiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.56 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–3.30 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four CsO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.87–3.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CsO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.},

  doi          = {10.17188/1734219},

  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/10.17188/1734219

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