Materials Data on Cs2AlAuI6 by Materials Project

doi:10.17188/1675630

Title: Materials Data on Cs2AlAuI6 by Materials Project

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Abstract

Cs2AuAlI6 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 AuI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.14 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.02 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.84 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1112932

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; Cs2AlAuI6; Al-Au-Cs-I

OSTI Identifier:: 1675630

DOI:: https://doi.org/10.17188/1675630

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                    The Materials Project. Materials Data on Cs2AlAuI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675630.

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                    The Materials Project. Materials Data on Cs2AlAuI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675630

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                    The Materials Project. 2020.  
"Materials Data on Cs2AlAuI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675630.  https://www.osti.gov/servlets/purl/1675630. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1675630,

  title        = {Materials Data on Cs2AlAuI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2AuAlI6 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 AuI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.14 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.02 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.84 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1675630},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675630

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