Materials Data on Pm2O3 by Materials Project

doi:10.17188/1342473

Title: Materials Data on Pm2O3 by Materials Project

Abstract

Pm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Pm–O bond distances ranging from 2.35–2.44 Å. In the second Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pm–O bond lengths are 2.39 Å. O2- is bonded to four Pm3+ atoms to form a mixture of distorted edge and corner-sharing OPm4 trigonal pyramids.

Publication Date:: 2020-07-15

Other Number(s):: mp-553921

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; Pm2O3; O-Pm

OSTI Identifier:: 1342473

DOI:: 10.17188/1342473

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                    The Materials Project. Materials Data on Pm2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1342473.

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                    The Materials Project. Materials Data on Pm2O3 by Materials Project.  United States.  doi:10.17188/1342473.

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                    The Materials Project. 2020.  
"Materials Data on Pm2O3 by Materials Project".  United States.  doi:10.17188/1342473.  https://www.osti.gov/servlets/purl/1342473. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1342473,

  title        = {Materials Data on Pm2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Pm–O bond distances ranging from 2.35–2.44 Å. In the second Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pm–O bond lengths are 2.39 Å. O2- is bonded to four Pm3+ atoms to form a mixture of distorted edge and corner-sharing OPm4 trigonal pyramids.},

  doi          = {10.17188/1342473},

  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)