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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
(AlO12)2N2(SO4)4 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules, eight sulfuric acid molecules, and four AlO12 clusters. In each AlO12 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom.
(Al(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Al(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Al(SO4)2 sheet, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.88 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.45 Å) and three longer (1.48 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one S6+ atom.