DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Al12Ga(S2O33)2 by Materials Project

Abstract

GaAl12O50(SO4)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of sixteen sulfuric acid molecules and one GaAl12O50 framework. In the GaAl12O50 framework, Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ga–O bond lengths are 2.08 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GaO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ga and three equivalent Al atoms to form corner-sharing OAl3Ga tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent O atoms. All O–O bond lengths are 1.68 Å. In the fifth O site, O ismore » bonded in a distorted L-shaped geometry to two equivalent Al and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom.« less

Publication Date:
Other Number(s):
mp-1215158
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; Al12Ga(S2O33)2; Al-Ga-O-S
OSTI Identifier:
1656085
DOI:
https://doi.org/10.17188/1656085

Citation Formats

The Materials Project. Materials Data on Al12Ga(S2O33)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656085.
The Materials Project. Materials Data on Al12Ga(S2O33)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656085
The Materials Project. 2020. "Materials Data on Al12Ga(S2O33)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656085. https://www.osti.gov/servlets/purl/1656085. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656085,
title = {Materials Data on Al12Ga(S2O33)2 by Materials Project},
author = {The Materials Project},
abstractNote = {GaAl12O50(SO4)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of sixteen sulfuric acid molecules and one GaAl12O50 framework. In the GaAl12O50 framework, Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ga–O bond lengths are 2.08 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GaO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ga and three equivalent Al atoms to form corner-sharing OAl3Ga tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent O atoms. All O–O bond lengths are 1.68 Å. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Al and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom.},
doi = {10.17188/1656085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}