Materials Data on Ce(AsPd)2 by Materials Project

doi:10.17188/1273839

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

Abstract

Ce(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Ce–Pd bond lengths are 3.43 Å. All Ce–As bond lengths are 3.24 Å. Pd is bonded to four equivalent Ce, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing PdCe4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one As atom. The As–As bond length is 2.53 Å.

Publication Date:: 2020-07-15

Other Number(s):: mp-567375

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

OSTI Identifier:: 1273839

DOI:: https://doi.org/10.17188/1273839

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                    The Materials Project. Materials Data on Ce(AsPd)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273839.

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                    The Materials Project. Materials Data on Ce(AsPd)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273839

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                    The Materials Project. 2020.  
"Materials Data on Ce(AsPd)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273839.  https://www.osti.gov/servlets/purl/1273839. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1273839,

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

  author       = {The Materials Project},

  abstractNote = {Ce(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Ce–Pd bond lengths are 3.43 Å. All Ce–As bond lengths are 3.24 Å. Pd is bonded to four equivalent Ce, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing PdCe4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one As atom. The As–As bond length is 2.53 Å.},

  doi          = {10.17188/1273839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1273839

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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)