Materials Data on PbAuO2 by Materials Project

doi:10.17188/1317133

Title: Materials Data on PbAuO2 by Materials Project

Abstract

AuPbO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.01 Å. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.44 Å. O2- is bonded to one Au2+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.

Publication Date:: 2020-07-18

Other Number(s):: mp-997015

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; PbAuO2; Au-O-Pb

OSTI Identifier:: 1317133

DOI:: 10.17188/1317133

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                    The Materials Project. Materials Data on PbAuO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317133.

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                    The Materials Project. Materials Data on PbAuO2 by Materials Project.  United States.  doi:10.17188/1317133.

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                    The Materials Project. 2020.  
"Materials Data on PbAuO2 by Materials Project".  United States.  doi:10.17188/1317133.  https://www.osti.gov/servlets/purl/1317133. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1317133,

  title        = {Materials Data on PbAuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuPbO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.01 Å. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.44 Å. O2- is bonded to one Au2+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.},

  doi          = {10.17188/1317133},

  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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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)