Materials Data on Pr6Fe13Pb by Materials Project

doi:10.17188/1277022

Title: Materials Data on Pr6Fe13Pb by Materials Project

Abstract

Pr6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.37 Å. Both Pr–Pb bond lengths are 3.43 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Pb bond length is 3.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.73 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distancesmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-582984

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; Pr6Fe13Pb; Fe-Pb-Pr

OSTI Identifier:: 1277022

DOI:: https://doi.org/10.17188/1277022

Citation Formats


                    The Materials Project. Materials Data on Pr6Fe13Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277022.

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                    The Materials Project. Materials Data on Pr6Fe13Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1277022

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                    The Materials Project. 2020.  
"Materials Data on Pr6Fe13Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1277022.  https://www.osti.gov/servlets/purl/1277022. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1277022,

  title        = {Materials Data on Pr6Fe13Pb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.37 Å. Both Pr–Pb bond lengths are 3.43 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Pb bond length is 3.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.73 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.59 Å. Pb is bonded in a distorted q6 geometry to ten Pr atoms.},

  doi          = {10.17188/1277022},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1277022

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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)