Materials Data on Zr10Al6O by Materials Project

doi:10.17188/1749223

Title: Materials Data on Zr10Al6O by Materials Project

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Abstract

Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1215691

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; Zr10Al6O; Al-O-Zr

OSTI Identifier:: 1749223

DOI:: https://doi.org/10.17188/1749223

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                    The Materials Project. Materials Data on Zr10Al6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749223.

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                    The Materials Project. Materials Data on Zr10Al6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1749223

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                    The Materials Project. 2020.  
"Materials Data on Zr10Al6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1749223.  https://www.osti.gov/servlets/purl/1749223. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749223,

  title        = {Materials Data on Zr10Al6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.},

  doi          = {10.17188/1749223},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749223

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