Materials Data on Cs2InHgI6 by Materials Project

doi:10.17188/1662387

Title: Materials Data on Cs2InHgI6 by Materials Project

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Abstract

Cs2HgInI6 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 HgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.33 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.11 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 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 In–I bond lengths are 3.01 Å. I1- is bonded to four equivalent Cs1+, one Hg2+, and one In2+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4InHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1112901

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; Cs2InHgI6; Cs-Hg-I-In

OSTI Identifier:: 1662387

DOI:: https://doi.org/10.17188/1662387

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                    The Materials Project. Materials Data on Cs2InHgI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662387.

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                    The Materials Project. Materials Data on Cs2InHgI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662387

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                    The Materials Project. 2020.  
"Materials Data on Cs2InHgI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662387.  https://www.osti.gov/servlets/purl/1662387. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662387,

  title        = {Materials Data on Cs2InHgI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2HgInI6 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 HgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.33 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.11 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 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 In–I bond lengths are 3.01 Å. I1- is bonded to four equivalent Cs1+, one Hg2+, and one In2+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4InHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1662387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662387

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