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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAl(SO4)2 by Materials Project

KAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (2.99 Å) and six longer (3.27 Å) K–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SO4)2 by Materials Project

KAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.03 Å) and six longer (3.21 Å) K–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. 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 and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.46 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 distorted bent 150 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SO10)2 by Materials Project

KO6AlO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four KO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each KO6 cluster, K is bonded in a hexagonal planar geometry to six equivalent O atoms. All K–O bond lengths are 3.05 Å. O is bonded in a distorted single-bond geometry to one K atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl3(SO7)2 by Materials Project

KAl3(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) K–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.85 Å) and two longer (2.01 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SO10)2 by Materials Project

KAlO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one KAlO12 framework. In the KAlO12 framework, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 3.33 Å. Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom.

36 MATERIALS SCIENCE↗