Materials Data on UPt by Materials Project

doi:10.17188/1266741

Title: Materials Data on UPt by Materials Project

Abstract

UPt crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.10 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.87–3.26 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.88–3.23 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. The Pt–Pt bond length is 3.16 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to seven U and three Pt atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site,more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-542817

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; UPt; Pt-U

OSTI Identifier:: 1266741

DOI:: 10.17188/1266741

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                    The Materials Project. Materials Data on UPt by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266741.

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                    The Materials Project. Materials Data on UPt by Materials Project.  United States.  doi:10.17188/1266741.

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                    The Materials Project. 2020.  
"Materials Data on UPt by Materials Project".  United States.  doi:10.17188/1266741.  https://www.osti.gov/servlets/purl/1266741. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266741,

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

  author       = {The Materials Project},

  abstractNote = {UPt crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.10 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.87–3.26 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.88–3.23 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. The Pt–Pt bond length is 3.16 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to seven U and three Pt atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom.},

  doi          = {10.17188/1266741},

  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)