Materials Data on RbAuI3 by Materials Project

doi:10.17188/1274633

Title: Materials Data on RbAuI3 by Materials Project

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Abstract

RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-568666

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; RbAuI3; Au-I-Rb

OSTI Identifier:: 1274633

DOI:: https://doi.org/10.17188/1274633

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                    The Materials Project. Materials Data on RbAuI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274633.

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                    The Materials Project. Materials Data on RbAuI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274633

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                    The Materials Project. 2020.  
"Materials Data on RbAuI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274633.  https://www.osti.gov/servlets/purl/1274633. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1274633,

  title        = {Materials Data on RbAuI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.},

  doi          = {10.17188/1274633},

  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/10.17188/1274633

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