Materials Data on Al2O3 by Materials Project

doi:10.17188/1316727

Title: Materials Data on Al2O3 by Materials Project

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Abstract

Al2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.75 Å) and three longer (2.42 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.82 Å) and three longer (2.11 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is three shorter (1.85 Å) and three longer (2.07 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Al3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-985587

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; Al2O3; Al-O

OSTI Identifier:: 1316727

DOI:: https://doi.org/10.17188/1316727

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                    The Materials Project. Materials Data on Al2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316727.

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                    The Materials Project. Materials Data on Al2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316727

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                    The Materials Project. 2020.  
"Materials Data on Al2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316727.  https://www.osti.gov/servlets/purl/1316727. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1316727,

  title        = {Materials Data on Al2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.75 Å) and three longer (2.42 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.82 Å) and three longer (2.11 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is three shorter (1.85 Å) and three longer (2.07 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Al3+ atoms.},

  doi          = {10.17188/1316727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1316727

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