Materials Data on ThAs2 by Materials Project

doi:10.17188/1282237

Title: Materials Data on ThAs2 by Materials Project

Abstract

ThAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Th–As bond distances ranging from 2.99–3.17 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.92 Å. In the second As2- site, As2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing AsTh5 trigonal bipyramids.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-16

Other Number(s):: mp-7097

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; ThAs2; As-Th

OSTI Identifier:: 1282237

DOI:: 10.17188/1282237

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on ThAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282237.

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                    Persson, Kristin, & Project, Materials. Materials Data on ThAs2 by Materials Project.  United States.  doi:10.17188/1282237.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on ThAs2 by Materials Project".  United States.  doi:10.17188/1282237.  https://www.osti.gov/servlets/purl/1282237. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1282237,

  title        = {Materials Data on ThAs2 by Materials Project},

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

  abstractNote = {ThAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Th–As bond distances ranging from 2.99–3.17 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.92 Å. In the second As2- site, As2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing AsTh5 trigonal bipyramids.},

  doi          = {10.17188/1282237},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)