Materials Data on Zr5Al3 by Materials Project

doi:10.17188/1192122

Title: Materials Data on Zr5Al3 by Materials Project

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Abstract

Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-16724

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; Zr5Al3; Al-Zr

OSTI Identifier:: 1192122

DOI:: https://doi.org/10.17188/1192122

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                    The Materials Project. Materials Data on Zr5Al3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192122.

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                    The Materials Project. Materials Data on Zr5Al3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192122

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                    The Materials Project. 2020.  
"Materials Data on Zr5Al3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192122.  https://www.osti.gov/servlets/purl/1192122. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1192122,

  title        = {Materials Data on Zr5Al3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.},

  doi          = {10.17188/1192122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192122

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