Materials Data on Al11TlO17 by Materials Project
TlAl11O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.39 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tl1+ and three Al3+ atoms. The O–Al bond length is 1.85 Å. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. The O–Al bond length is 2.05 Å. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tl1+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent Tl1+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tl1+ and three Al3+ atoms.