DOI: 10.17188/1281526
title: Materials Data on Ba7Al64O103 by Materials Project

description: Ba7Al64O103 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. In the second Ba site, Ba is bonded in a distorted q6 geometry to nine O atoms. There are six shorter (2.96 Å) and three longer (3.00 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.70 Å) and six longer (2.95 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.76 Å) and three longer (1.78 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 AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.09 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.70–1.81 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. In the eighth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to three Ba and two equivalent Al atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ba and three Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba and three Al atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ba and three Al atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ba and three Al atoms. In the eleventh O site, O is bonded in a distorted trigonal pyramidal geometry to four Al atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba and three Al atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a linear geometry to three Ba and two equivalent Al atoms.