Materials Data on UF6 by Materials Project

doi:10.17188/1281853

Title: Materials Data on UF6 by Materials Project

Abstract

UF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four uranium hexafluoride molecules. U6+ is bonded in an octahedral geometry to six F1- atoms. There are five shorter (2.02 Å) and one longer (2.03 Å) U–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom.

Publication Date:: 2020-07-15

Other Number(s):: mp-672341

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; UF6; F-U

OSTI Identifier:: 1281853

DOI:: 10.17188/1281853

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                    The Materials Project. Materials Data on UF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281853.

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                    The Materials Project. Materials Data on UF6 by Materials Project.  United States.  doi:10.17188/1281853.

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                    The Materials Project. 2020.  
"Materials Data on UF6 by Materials Project".  United States.  doi:10.17188/1281853.  https://www.osti.gov/servlets/purl/1281853. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281853,

  title        = {Materials Data on UF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four uranium hexafluoride molecules. U6+ is bonded in an octahedral geometry to six F1- atoms. There are five shorter (2.02 Å) and one longer (2.03 Å) U–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom.},

  doi          = {10.17188/1281853},

  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)