Materials Data on Al11NO17 by Materials Project

doi:10.17188/1695969

Title: Materials Data on Al11NO17 by Materials Project

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Abstract

(Al11O17)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengthsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214955

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; Al11NO17; Al-N-O

OSTI Identifier:: 1695969

DOI:: https://doi.org/10.17188/1695969

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                    The Materials Project. Materials Data on Al11NO17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695969.

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                    The Materials Project. Materials Data on Al11NO17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695969

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                    The Materials Project. 2020.  
"Materials Data on Al11NO17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695969.  https://www.osti.gov/servlets/purl/1695969. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695969,

  title        = {Materials Data on Al11NO17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Al11O17)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.},

  doi          = {10.17188/1695969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695969

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