Materials Data on CsAuI3 by Materials Project

doi:10.17188/1202557

Title: Materials Data on CsAuI3 by Materials Project

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Abstract

CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28453

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; CsAuI3; Au-Cs-I

OSTI Identifier:: 1202557

DOI:: https://doi.org/10.17188/1202557

Citation Formats


                    The Materials Project. Materials Data on CsAuI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202557.

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                    The Materials Project. Materials Data on CsAuI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202557

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                    The Materials Project. 2020.  
"Materials Data on CsAuI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202557.  https://www.osti.gov/servlets/purl/1202557. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202557,

  title        = {Materials Data on CsAuI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.},

  doi          = {10.17188/1202557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202557

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