Materials Data on Pr(TiAl10)2 by Materials Project

doi:10.17188/1705377

Title: Materials Data on Pr(TiAl10)2 by Materials Project

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Abstract

Ti2Al20Pr crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.19 Å) and twelve longer (3.26 Å) Pr–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.84 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Pr, one Ti, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.85 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1204502

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-Ti; Pr(TiAl10)2; crystal structure

OSTI Identifier:: 1705377

DOI:: https://doi.org/10.17188/1705377

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                    Materials Data on Pr(TiAl10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705377.

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                    Materials Data on Pr(TiAl10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705377

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                    2020.  
"Materials Data on Pr(TiAl10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705377.  https://www.osti.gov/servlets/purl/1705377. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1705377,

  title        = {Materials Data on Pr(TiAl10)2 by Materials Project},

  
  abstractNote = {Ti2Al20Pr crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.19 Å) and twelve longer (3.26 Å) Pr–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.84 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Pr, one Ti, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.85 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms.},

  doi          = {10.17188/1705377},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705377

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