Cs2TlAl7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Tl(1), four equivalent Al(1), four equivalent Al(2), and four equivalent Al(5) atoms. In the second Cs site, Cs(2) is bonded in a 16-coordinate geometry to four equivalent Al(1), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. Tl(1) is bonded in a 9-coordinate geometry to four equivalent Cs(1), one Al(5), and four equivalent Al(1) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Tl(1), and two equivalent Al(4) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Al(3), and two equivalent Al(5) atoms. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to four equivalent Cs(2), one Al(4), and four equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to four equivalent Cs(2), one Al(3), and four equivalent Al(1) atoms. In the fifth Al site, Al(5) is bonded in a 9-coordinate geometry to four equivalent Cs(1), one Tl(1), and four equivalent Al(2) atoms.
Cs2TlAl7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Tl(1), four equivalent Al(1), four equivalent Al(2), and four equivalent Al(5) atoms. All Cs(1)-Tl(1) bond lengths are 3.68 Å. All Cs(1)-Al(1) bond lengths are 3.96 Å. All Cs(1)-Al(2) bond lengths are 3.77 Å. All Cs(1)-Al(5) bond lengths are 3.70 Å. In the second Cs site, Cs(2) is bonded in a 16-coordinate geometry to four equivalent Al(1), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. All Cs(2)-Al(1) bond lengths are 3.70 Å. All Cs(2)-Al(2) bond lengths are 3.70 Å. All Cs(2)-Al(3) bond lengths are 3.65 Å. All Cs(2)-Al(4) bond lengths are 3.66 Å. Tl(1) is bonded in a 9-coordinate geometry to four equivalent Cs(1), one Al(5), and four equivalent Al(1) atoms. The Tl(1)-Al(5) bond length is 2.98 Å. All Tl(1)-Al(1) bond lengths are 2.93 Å. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Tl(1), and two equivalent Al(4) atoms. Both Al(1)-Al(4) bond lengths are 2.79 Å. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Al(3), and two equivalent Al(5) atoms. Both Al(2)-Al(3) bond lengths are 2.79 Å. Both Al(2)-Al(5) bond lengths are 2.77 Å. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to four equivalent Cs(2), one Al(4), and four equivalent Al(2) atoms. The Al(3)-Al(4) bond length is 2.77 Å. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to four equivalent Cs(2), one Al(3), and four equivalent Al(1) atoms. In the fifth Al site, Al(5) is bonded in a 9-coordinate geometry to four equivalent Cs(1), one Tl(1), and four equivalent Al(2) atoms.