Materials Data on Cs2AlHgBr6 by Materials Project

doi:10.17188/1743795

Title: Materials Data on Cs2AlHgBr6 by Materials Project

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Abstract

Cs2HgAlBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Al3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1112629

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; Cs2AlHgBr6; Al-Br-Cs-Hg

OSTI Identifier:: 1743795

DOI:: https://doi.org/10.17188/1743795

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                    The Materials Project. Materials Data on Cs2AlHgBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743795.

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                    The Materials Project. Materials Data on Cs2AlHgBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743795

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                    The Materials Project. 2020.  
"Materials Data on Cs2AlHgBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743795.  https://www.osti.gov/servlets/purl/1743795. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1743795,

  title        = {Materials Data on Cs2AlHgBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2HgAlBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Al3+ atom.},

  doi          = {10.17188/1743795},

  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/10.17188/1743795

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