Materials Data on Eu(AsPd)2 by Materials Project

doi:10.17188/1281766

Title: Materials Data on Eu(AsPd)2 by Materials Project

Abstract

EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.58 Å. In the second Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinatemore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-672213

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; Eu(AsPd)2; As-Eu-Pd

OSTI Identifier:: 1281766

DOI:: 10.17188/1281766

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                    The Materials Project. Materials Data on Eu(AsPd)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281766.

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                    The Materials Project. Materials Data on Eu(AsPd)2 by Materials Project.  United States.  doi:10.17188/1281766.

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                    The Materials Project. 2020.  
"Materials Data on Eu(AsPd)2 by Materials Project".  United States.  doi:10.17188/1281766.  https://www.osti.gov/servlets/purl/1281766. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1281766,

  title        = {Materials Data on Eu(AsPd)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.58 Å. In the second Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom. The As–As bond length is 2.57 Å. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom.},

  doi          = {10.17188/1281766},

  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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Materials Data on Eu(AsPd)2 by Materials Project

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EuPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. All Eu–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalentmore »« less
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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)