Materials Data on Pr(AlSi)2 by Materials Project

doi:10.17188/1189227

Title: Materials Data on Pr(AlSi)2 by Materials Project

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Abstract

PrAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded to six equivalent Si atoms to form distorted PrSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent PrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Pr–Si bond lengths are 3.08 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent PrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent PrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are three shorter (2.53 Å) and one longer (2.54 Å) Al–Si bond lengths. Si is bonded to three equivalent Pr and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiPr3Al4 pentagonal bipyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-12856

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-Pr-Si; Pr(AlSi)2; crystal structure

OSTI Identifier:: 1189227

DOI:: https://doi.org/10.17188/1189227

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                    Materials Data on Pr(AlSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189227.

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                    Materials Data on Pr(AlSi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189227

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                    2020.  
"Materials Data on Pr(AlSi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189227.  https://www.osti.gov/servlets/purl/1189227. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1189227,

  title        = {Materials Data on Pr(AlSi)2 by Materials Project},

  
  abstractNote = {PrAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded to six equivalent Si atoms to form distorted PrSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent PrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Pr–Si bond lengths are 3.08 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent PrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent PrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are three shorter (2.53 Å) and one longer (2.54 Å) Al–Si bond lengths. Si is bonded to three equivalent Pr and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiPr3Al4 pentagonal bipyramids.},

  doi          = {10.17188/1189227},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1189227

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