Materials Data on Zr2Al by Materials Project

doi:10.17188/1200766

Title: Materials Data on Zr2Al by Materials Project

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Abstract

Zr2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-2557

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; Zr2Al; Al-Zr

OSTI Identifier:: 1200766

DOI:: https://doi.org/10.17188/1200766

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                    The Materials Project. Materials Data on Zr2Al by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200766.

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                    The Materials Project. Materials Data on Zr2Al by Materials Project.  United States.  doi:https://doi.org/10.17188/1200766

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                    The Materials Project. 2020.  
"Materials Data on Zr2Al by Materials Project".  United States.  doi:https://doi.org/10.17188/1200766.  https://www.osti.gov/servlets/purl/1200766. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1200766,

  title        = {Materials Data on Zr2Al by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.},

  doi          = {10.17188/1200766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200766

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