Materials Data on KNa3Al12H24(SO7)8 by Materials Project

Abstract

KNa3Al12H24(SO7)8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.88 Å) and six longer (2.92 Å) K–O bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–2.90 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–2.90 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Na–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with two equivalent NaO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO12 cuboctahedra, corners with two equivalent KO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Al, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.