Materials Data on Zr5Al3N by Materials Project

doi:10.17188/1662246

Title: Materials Data on Zr5Al3N by Materials Project

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Abstract

Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1207406

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; Zr5Al3N; Al-N-Zr

OSTI Identifier:: 1662246

DOI:: https://doi.org/10.17188/1662246

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                    The Materials Project. Materials Data on Zr5Al3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662246.

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                    The Materials Project. Materials Data on Zr5Al3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1662246

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                    The Materials Project. 2020.  
"Materials Data on Zr5Al3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1662246.  https://www.osti.gov/servlets/purl/1662246. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1662246,

  title        = {Materials Data on Zr5Al3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.},

  doi          = {10.17188/1662246},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662246

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