TlYBa2Cu2O7 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. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cu(1) is bonded in a distorted square co-planar geometry to one O(1) and four equivalent O(2) atoms. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of distorted edge and corner-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 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. 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 edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted.
TlYBa2Cu2O7 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 2.65 Å. All Ba(1)-O(1) bond lengths are 2.80 Å. All Ba(1)-O(2) bond lengths are 3.02 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Y(1)-O(2) bond lengths are 2.41 Å. Cu(1) is bonded in a distorted square co-planar geometry to one O(1) and four equivalent O(2) atoms. The Cu(1)-O(1) bond length is 2.69 Å. All Cu(1)-O(2) bond lengths are 1.95 Å. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. Both Tl(1)-O(1) bond lengths are 2.11 Å. All Tl(1)-O(3) bond lengths are 2.74 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. 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 edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted.