Materials Data on K2RbAlI6 by Materials Project

doi:10.17188/1726878

Title: Materials Data on K2RbAlI6 by Materials Project

Abstract

(K)2RbAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAlI6 framework. In the RbAlI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.45 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.77 Å. I1- is bonded in a linear geometry to one Rb1+ and one Al3+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1111610

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; K2RbAlI6; Al-I-K-Rb

OSTI Identifier:: 1726878

DOI:: https://doi.org/10.17188/1726878

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                    The Materials Project. Materials Data on K2RbAlI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726878.

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                    The Materials Project. Materials Data on K2RbAlI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726878

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                    The Materials Project. 2020.  
"Materials Data on K2RbAlI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726878.  https://www.osti.gov/servlets/purl/1726878. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1726878,

  title        = {Materials Data on K2RbAlI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(K)2RbAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAlI6 framework. In the RbAlI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.45 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.77 Å. I1- is bonded in a linear geometry to one Rb1+ and one Al3+ atom.},

  doi          = {10.17188/1726878},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1726878

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)