Materials Data on Cs2ScHgI6 by Materials Project

doi:10.17188/1744111

Title: Materials Data on Cs2ScHgI6 by Materials Project

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Abstract

Cs2ScHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All Cs–I bond lengths are 4.35 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.91 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.24 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sc2+, and one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1112899

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; Cs2ScHgI6; Cs-Hg-I-Sc

OSTI Identifier:: 1744111

DOI:: https://doi.org/10.17188/1744111

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                    The Materials Project. Materials Data on Cs2ScHgI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744111.

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                    The Materials Project. Materials Data on Cs2ScHgI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744111

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                    The Materials Project. 2020.  
"Materials Data on Cs2ScHgI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744111.  https://www.osti.gov/servlets/purl/1744111. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744111,

  title        = {Materials Data on Cs2ScHgI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2ScHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All Cs–I bond lengths are 4.35 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.91 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.24 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sc2+, and one Hg2+ atom.},

  doi          = {10.17188/1744111},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744111

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