Materials Data on Eu4Au2O9 by Materials Project

doi:10.17188/1197165

Title: Materials Data on Eu4Au2O9 by Materials Project

Abstract

Eu4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.36–2.55 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.37–2.59 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au tetrahedra. In the third O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. Inmore »« less

Publication Date:: 2014-02-18

Other Number(s):: mp-21787

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; Eu4Au2O9; Au-Eu-O

OSTI Identifier:: 1197165

DOI:: https://doi.org/10.17188/1197165

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                    The Materials Project. Materials Data on Eu4Au2O9 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1197165.

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                    The Materials Project. Materials Data on Eu4Au2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197165

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                    The Materials Project. 2014.  
"Materials Data on Eu4Au2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197165.  https://www.osti.gov/servlets/purl/1197165. Pub date:Tue Feb 18 00:00:00 EST 2014

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@article{osti_1197165,

  title        = {Materials Data on Eu4Au2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Eu4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.36–2.55 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.37–2.59 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au tetrahedra. In the third O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form distorted OEu3Au tetrahedra that share corners with four OEu4 tetrahedra, corners with nine OEu3Au trigonal pyramids, edges with three OEu3Au tetrahedra, and an edgeedge with one OEu3Au trigonal pyramid.},

  doi          = {10.17188/1197165},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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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)