Materials Data on Pr(Al10Cr)2 by Materials Project

doi:10.17188/1655188

Title: Materials Data on Pr(Al10Cr)2 by Materials Project

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Abstract

PrCr2Al20 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 (3.14 Å) and twelve longer (3.25 Å) Pr–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlPrAl10Cr cuboctahedra, and faces with six equivalent AlPrAl10Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one Pr, one Cr, and ten Al atoms to form distorted AlPrAl10Cr cuboctahedra that share corners with fifteen equivalent AlPrAl10Cr cuboctahedra, edges with two equivalent AlPrAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1200116

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(Al10Cr)2; Al-Cr-Pr

OSTI Identifier:: 1655188

DOI:: https://doi.org/10.17188/1655188

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                    The Materials Project. Materials Data on Pr(Al10Cr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655188.

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                    The Materials Project. Materials Data on Pr(Al10Cr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655188

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                    The Materials Project. 2020.  
"Materials Data on Pr(Al10Cr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655188.  https://www.osti.gov/servlets/purl/1655188. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1655188,

  title        = {Materials Data on Pr(Al10Cr)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrCr2Al20 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 (3.14 Å) and twelve longer (3.25 Å) Pr–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlPrAl10Cr cuboctahedra, and faces with six equivalent AlPrAl10Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one Pr, one Cr, and ten Al atoms to form distorted AlPrAl10Cr cuboctahedra that share corners with fifteen equivalent AlPrAl10Cr cuboctahedra, edges with two equivalent AlPrAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlPrAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å.},

  doi          = {10.17188/1655188},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1655188

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