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Title: Materials Data on Al11O18 by Materials Project

Abstract

(Al11O17)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to six O 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 third Al site, Al is bonded to six O 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 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O 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 1.81–2.07 Å. In the fifth Al site, Al is bondedmore » to six O atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1229215
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; Al11O18; Al-O
OSTI Identifier:
1751711
DOI:
https://doi.org/10.17188/1751711

Citation Formats

The Materials Project. Materials Data on Al11O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751711.
The Materials Project. Materials Data on Al11O18 by Materials Project. United States. doi:https://doi.org/10.17188/1751711
The Materials Project. 2020. "Materials Data on Al11O18 by Materials Project". United States. doi:https://doi.org/10.17188/1751711. https://www.osti.gov/servlets/purl/1751711. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751711,
title = {Materials Data on Al11O18 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al11O17)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to six O 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 third Al site, Al is bonded to six O 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 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O 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 1.81–2.07 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.},
doi = {10.17188/1751711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}