TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(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 to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with six equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(1)Sr4TlCu octahedra, edges with two equivalent O(2)Sr4Cu2 octahedra, faces with four equivalent O(2)Sr4Cu2 octahedra, and faces with four equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-44°.
TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. The Sr(1)-O(3) bond length is 2.61 Å. All Sr(1)-O(1) bond lengths are 2.69 Å. All Sr(1)-O(2) bond lengths are 2.70 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.45 Å. All Cu(1)-O(2) bond lengths are 1.87 Å. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Tl(1)O6 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 2.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with six equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent O(2)Sr4Cu2 octahedra, corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(1)Sr4TlCu octahedra, edges with two equivalent O(2)Sr4Cu2 octahedra, faces with four equivalent O(2)Sr4Cu2 octahedra, and faces with four equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-44°.