Materials Data on Pu(BRu)4 by Materials Project

doi:10.17188/1667176

Title: Materials Data on Pu(BRu)4 by Materials Project

Abstract

Pu(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.96–3.20 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.13–2.26 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pu3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.

Publication Date:: 2020-07-18

Other Number(s):: mp-1202529

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; Pu(BRu)4; B-Pu-Ru

OSTI Identifier:: 1667176

DOI:: https://doi.org/10.17188/1667176

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                    The Materials Project. Materials Data on Pu(BRu)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667176.

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                    The Materials Project. Materials Data on Pu(BRu)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667176

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                    The Materials Project. 2020.  
"Materials Data on Pu(BRu)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667176.  https://www.osti.gov/servlets/purl/1667176. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1667176,

  title        = {Materials Data on Pu(BRu)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pu(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.96–3.20 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.13–2.26 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pu3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.},

  doi          = {10.17188/1667176},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1667176

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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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Materials Data on U(BRu)4 by Materials Project

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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)