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 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.