Materials Data on Ru4Pb4O13 by Materials Project

doi:10.17188/1282443

Title: Materials Data on Ru4Pb4O13 by Materials Project

Abstract

Ru4Pb4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. All Ru–O bond lengths are 1.98 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent RuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pb2+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-674149

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; Ru4Pb4O13; O-Pb-Ru

OSTI Identifier:: 1282443

DOI:: 10.17188/1282443

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                    The Materials Project. Materials Data on Ru4Pb4O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282443.

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                    The Materials Project. Materials Data on Ru4Pb4O13 by Materials Project.  United States.  doi:10.17188/1282443.

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                    The Materials Project. 2020.  
"Materials Data on Ru4Pb4O13 by Materials Project".  United States.  doi:10.17188/1282443.  https://www.osti.gov/servlets/purl/1282443. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1282443,

  title        = {Materials Data on Ru4Pb4O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ru4Pb4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. All Ru–O bond lengths are 1.98 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent RuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pb2+ atoms.},

  doi          = {10.17188/1282443},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)