Materials Data on Mg13Ir3 by Materials Project

doi:10.17188/1192210

Title: Materials Data on Mg13Ir3 by Materials Project

Abstract

Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-16860

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; Mg13Ir3; Ir-Mg

OSTI Identifier:: 1192210

DOI:: https://doi.org/10.17188/1192210

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                    The Materials Project. Materials Data on Mg13Ir3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192210.

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                    The Materials Project. Materials Data on Mg13Ir3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192210

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                    The Materials Project. 2020.  
"Materials Data on Mg13Ir3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192210.  https://www.osti.gov/servlets/purl/1192210. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192210,

  title        = {Materials Data on Mg13Ir3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.},

  doi          = {10.17188/1192210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192210

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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)