Materials Data on ScTa(PbO3)2 by Materials Project

doi:10.17188/1267429

Title: Materials Data on ScTa(PbO3)2 by Materials Project

Abstract

ScTa(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Pb–O bond lengths are 2.90 Å. O2- is bonded in a linear geometry to one Sc3+, one Ta5+, and four equivalent Pb2+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-550579

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; ScTa(PbO3)2; O-Pb-Sc-Ta

OSTI Identifier:: 1267429

DOI:: https://doi.org/10.17188/1267429

Citation Formats


                    The Materials Project. Materials Data on ScTa(PbO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267429.

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                    The Materials Project. Materials Data on ScTa(PbO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267429

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                    The Materials Project. 2020.  
"Materials Data on ScTa(PbO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267429.  https://www.osti.gov/servlets/purl/1267429. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267429,

  title        = {Materials Data on ScTa(PbO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScTa(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Pb–O bond lengths are 2.90 Å. O2- is bonded in a linear geometry to one Sc3+, one Ta5+, and four equivalent Pb2+ atoms.},

  doi          = {10.17188/1267429},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267429

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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)