Materials Data on Y(AlCu)6 by Materials Project

doi:10.17188/1690488

Title: Materials Data on Y(AlCu)6 by Materials Project

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Abstract

Y(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.21 Å) and eight longer (3.31 Å) Y–Cu bond lengths. There are a spread of Y–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four Cu, and six Al atoms. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.53–2.65 Å. In the second Cu site, Cu is bonded to two equivalent Y, four equivalent Cu, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CuY2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1216210

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; Y(AlCu)6; Al-Cu-Y

OSTI Identifier:: 1690488

DOI:: https://doi.org/10.17188/1690488

Citation Formats


                    The Materials Project. Materials Data on Y(AlCu)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690488.

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                    The Materials Project. Materials Data on Y(AlCu)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690488

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                    The Materials Project. 2020.  
"Materials Data on Y(AlCu)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690488.  https://www.osti.gov/servlets/purl/1690488. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1690488,

  title        = {Materials Data on Y(AlCu)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.21 Å) and eight longer (3.31 Å) Y–Cu bond lengths. There are a spread of Y–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four Cu, and six Al atoms. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.53–2.65 Å. In the second Cu site, Cu is bonded to two equivalent Y, four equivalent Cu, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CuY2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, six Cu, and four Al atoms.},

  doi          = {10.17188/1690488},

  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/10.17188/1690488

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