Materials Data on YPb2 by Materials Project

doi:10.17188/1279594

Title: Materials Data on YPb2 by Materials Project

Abstract

YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-16

Other Number(s):: mp-636614

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; YPb2; Pb-Y

OSTI Identifier:: 1279594

DOI:: 10.17188/1279594

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on YPb2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279594.

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                    Persson, Kristin, & Project, Materials. Materials Data on YPb2 by Materials Project.  United States.  doi:10.17188/1279594.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on YPb2 by Materials Project".  United States.  doi:10.17188/1279594.  https://www.osti.gov/servlets/purl/1279594. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1279594,

  title        = {Materials Data on YPb2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.},

  doi          = {10.17188/1279594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1279594

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The Materials Project

Persson, Kristin

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)