TlBa2CuO5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted.
TlBa2CuO5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. The Ba(1)-O(3) bond length is 2.77 Å. All Ba(1)-O(1) bond lengths are 2.88 Å. All Ba(1)-O(2) bond lengths are 2.78 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.91 Å. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. Both Tl(1)-O(2) bond lengths are 2.10 Å. All Tl(1)-O(3) bond lengths are 2.70 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted.