Materials Data on Hf5Al3N by Materials Project

doi:10.17188/1315562

Title: Materials Data on Hf5Al3N by Materials Project

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Abstract

Hf5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.83 Å. All Hf–Al bond lengths are 2.84 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Hf–Al bond distances ranging from 2.83–3.18 Å. Both Hf–N bond lengths are 2.30 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six equivalent Hf atoms to form face-sharing NHf6 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-977347

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; Hf5Al3N; Al-Hf-N

OSTI Identifier:: 1315562

DOI:: https://doi.org/10.17188/1315562

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                    The Materials Project. Materials Data on Hf5Al3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315562.

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                    The Materials Project. Materials Data on Hf5Al3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1315562

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                    The Materials Project. 2020.  
"Materials Data on Hf5Al3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1315562.  https://www.osti.gov/servlets/purl/1315562. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1315562,

  title        = {Materials Data on Hf5Al3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.83 Å. All Hf–Al bond lengths are 2.84 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Hf–Al bond distances ranging from 2.83–3.18 Å. Both Hf–N bond lengths are 2.30 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six equivalent Hf atoms to form face-sharing NHf6 octahedra.},

  doi          = {10.17188/1315562},

  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/10.17188/1315562

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