Materials Data on Al2O3 by Materials Project

doi:10.17188/1289825

Title: Materials Data on Al2O3 by Materials Project

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Abstract

Al2O3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and face-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–O bond lengths are 1.94 Å. O2- is bonded to four Al3+ atoms to form a mixture of corner and edge-sharing OAl4 trigonal pyramids.

Publication Date:: 2020-07-15

Other Number(s):: mp-755175

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-O; Al2O3; crystal structure

OSTI Identifier:: 1289825

DOI:: https://doi.org/10.17188/1289825

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                    Materials Data on Al2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289825.

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                    Materials Data on Al2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289825

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                    2020.  
"Materials Data on Al2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289825.  https://www.osti.gov/servlets/purl/1289825. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1289825,

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

  
  abstractNote = {Al2O3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and face-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–O bond lengths are 1.94 Å. O2- is bonded to four Al3+ atoms to form a mixture of corner and edge-sharing OAl4 trigonal pyramids.},

  doi          = {10.17188/1289825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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