Materials Data on Pr(Al2Fe)4 by Materials Project

doi:10.17188/1315052

Title: Materials Data on Pr(Al2Fe)4 by Materials Project

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Abstract

PrFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Pr–Fe bond lengths are 3.35 Å. There are four shorter (3.02 Å) and eight longer (3.20 Å) Pr–Al bond lengths. Fe is bonded to two equivalent Pr, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.54 Å) and four longer (2.66 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.76 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-976187

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Pr(Al2Fe)4; Al-Fe-Pr

OSTI Identifier:: 1315052

DOI:: https://doi.org/10.17188/1315052

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                    The Materials Project. Materials Data on Pr(Al2Fe)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315052.

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                    The Materials Project. Materials Data on Pr(Al2Fe)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315052

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                    The Materials Project. 2020.  
"Materials Data on Pr(Al2Fe)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315052.  https://www.osti.gov/servlets/purl/1315052. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1315052,

  title        = {Materials Data on Pr(Al2Fe)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Pr–Fe bond lengths are 3.35 Å. There are four shorter (3.02 Å) and eight longer (3.20 Å) Pr–Al bond lengths. Fe is bonded to two equivalent Pr, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.54 Å) and four longer (2.66 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.76 Å.},

  doi          = {10.17188/1315052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315052

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