Materials Data on Pr(Al2Cu)4 by Materials Project

doi:10.17188/1309599

Title: Materials Data on Pr(Al2Cu)4 by Materials Project

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Abstract

Pr(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.41 Å. There are four shorter (3.11 Å) and eight longer (3.27 Å) Pr–Al bond lengths. Cu is bonded to two equivalent Pr, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuPr2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–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 Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.

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

Other Number(s):: mp-862763

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-Cu-Pr; Pr(Al2Cu)4; crystal structure

OSTI Identifier:: 1309599

DOI:: https://doi.org/10.17188/1309599

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                    Materials Data on Pr(Al2Cu)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309599.

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                    Materials Data on Pr(Al2Cu)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309599

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                    2020.  
"Materials Data on Pr(Al2Cu)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309599.  https://www.osti.gov/servlets/purl/1309599. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1309599,

  title        = {Materials Data on Pr(Al2Cu)4 by Materials Project},

  
  abstractNote = {Pr(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.41 Å. There are four shorter (3.11 Å) and eight longer (3.27 Å) Pr–Al bond lengths. Cu is bonded to two equivalent Pr, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuPr2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–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 Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.},

  doi          = {10.17188/1309599},

  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/10.17188/1309599

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