Materials Data on Zr4Al3 by Materials Project

doi:10.17188/1189164

Title: Materials Data on Zr4Al3 by Materials Project

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Abstract

Zr4Al3 crystallizes in the hexagonal P6/mmm 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 a spread of Zr–Zr bond distances ranging from 2.63–3.41 Å. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to nine Zr and six equivalent Al atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Al bond lengths are 3.13 Å. Al is bonded to eight Zr and four equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlZr8Al4 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-12752

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; Zr4Al3; Al-Zr

OSTI Identifier:: 1189164

DOI:: https://doi.org/10.17188/1189164

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                    The Materials Project. Materials Data on Zr4Al3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189164.

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                    The Materials Project. Materials Data on Zr4Al3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189164

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                    The Materials Project. 2020.  
"Materials Data on Zr4Al3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189164.  https://www.osti.gov/servlets/purl/1189164. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1189164,

  title        = {Materials Data on Zr4Al3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr4Al3 crystallizes in the hexagonal P6/mmm 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 a spread of Zr–Zr bond distances ranging from 2.63–3.41 Å. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to nine Zr and six equivalent Al atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Al bond lengths are 3.13 Å. Al is bonded to eight Zr and four equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlZr8Al4 cuboctahedra. All Al–Al bond lengths are 2.73 Å.},

  doi          = {10.17188/1189164},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189164

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