Materials Data on Cs2GaHgI6 by Materials Project

doi:10.17188/1759480

Title: Materials Data on Cs2GaHgI6 by Materials Project

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Abstract

Cs2HgGaI6 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 GaI6 octahedra. All Cs–I bond lengths are 4.24 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.10 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 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 Ga–I bond lengths are 2.90 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4GaHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1112903

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; Cs2GaHgI6; Cs-Ga-Hg-I

OSTI Identifier:: 1759480

DOI:: https://doi.org/10.17188/1759480

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                    The Materials Project. Materials Data on Cs2GaHgI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759480.

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                    The Materials Project. Materials Data on Cs2GaHgI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759480

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                    The Materials Project. 2020.  
"Materials Data on Cs2GaHgI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759480.  https://www.osti.gov/servlets/purl/1759480. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759480,

  title        = {Materials Data on Cs2GaHgI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2HgGaI6 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 GaI6 octahedra. All Cs–I bond lengths are 4.24 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.10 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 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 Ga–I bond lengths are 2.90 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4GaHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1759480},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759480

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