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Title: Materials Data on NaAl11O17 by Materials Project

Abstract

NaAl11O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.56 Å) and three longer (2.67 Å) Na–O bond lengths. There are seven 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 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the third 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 55°. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with sixmore » equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the fifth 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°. All Al–O bond lengths are 1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventh 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 1.82–2.04 Å. There are nine 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 trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three equivalent Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759230
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaAl11O17; Al-Na-O
OSTI Identifier:
1291368
DOI:
10.17188/1291368

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaAl11O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291368.
Persson, Kristin, & Project, Materials. Materials Data on NaAl11O17 by Materials Project. United States. doi:10.17188/1291368.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaAl11O17 by Materials Project". United States. doi:10.17188/1291368. https://www.osti.gov/servlets/purl/1291368. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291368,
title = {Materials Data on NaAl11O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaAl11O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.56 Å) and three longer (2.67 Å) Na–O bond lengths. There are seven 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 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the third 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 55°. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. In the fourth 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 (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the fifth 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°. All Al–O bond lengths are 1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventh 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 1.82–2.04 Å. There are nine 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 trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three equivalent Al3+ atoms.},
doi = {10.17188/1291368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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