Materials Data on CsAsH6(CSe)2 by Materials Project

doi:10.17188/1311604

Title: Materials Data on CsAsH6(CSe)2 by Materials Project

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Abstract

CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.

Publication Date:: 2020-07-24

Other Number(s):: mp-866612

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-C-Cs-H-Se; CsAsH6(CSe)2; crystal structure

OSTI Identifier:: 1311604

DOI:: https://doi.org/10.17188/1311604

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                    Materials Data on CsAsH6(CSe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311604.

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                    Materials Data on CsAsH6(CSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311604

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                    2020.  
"Materials Data on CsAsH6(CSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311604.  https://www.osti.gov/servlets/purl/1311604. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1311604,

  title        = {Materials Data on CsAsH6(CSe)2 by Materials Project},

  
  abstractNote = {CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.},

  doi          = {10.17188/1311604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1311604

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