Materials Data on La(AsRu)2 by Materials Project

doi:10.17188/1274974

Title: Materials Data on La(AsRu)2 by Materials Project

Abstract

LaRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All La–As bond lengths are 3.31 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.45 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.84 Å.

Publication Date:: 2020-07-16

Other Number(s):: mp-569188

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; La(AsRu)2; As-La-Ru

OSTI Identifier:: 1274974

DOI:: 10.17188/1274974

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                    The Materials Project. Materials Data on La(AsRu)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274974.

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                    The Materials Project. Materials Data on La(AsRu)2 by Materials Project.  United States.  doi:10.17188/1274974.

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                    The Materials Project. 2020.  
"Materials Data on La(AsRu)2 by Materials Project".  United States.  doi:10.17188/1274974.  https://www.osti.gov/servlets/purl/1274974. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1274974,

  title        = {Materials Data on La(AsRu)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All La–As bond lengths are 3.31 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.45 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.84 Å.},

  doi          = {10.17188/1274974},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1274974

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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)