Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OBa2La2Cu2 octahedra that share corners with four equivalent O(1)Ba2La2Cu2 octahedra, corners with four equivalent O(3)Ba4TlCu octahedra, edges with three equivalent O(1)Ba2La2Cu2 octahedra, and faces with two equivalent O(3)Ba4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Tl(1) atom to form distorted OBa4TlCu octahedra that share corners with four equivalent O(1)Ba2La2Cu2 octahedra, corners with five equivalent O(3)Ba4TlCu octahedra, edges with four equivalent O(3)Ba4TlCu octahedra, and faces with two equivalent O(1)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms.
Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. The Ba(1)-O(4) bond length is 2.66 Å. Both Ba(1)-O(1) bond lengths are 2.97 Å. There is one shorter (2.98 Å) and one longer (2.99 Å) Ba(1)-O(2) bond length. There are two shorter (2.81 Å) and two longer (2.88 Å) Ba(1)-O(3) bond lengths. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All La(1)-O(1) bond lengths are 2.53 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) La(1)-O(2) bond lengths. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(3) bond length is 2.50 Å. Both Cu(1)-O(1) bond lengths are 2.00 Å. Both Cu(1)-O(2) bond lengths are 1.99 Å. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Tl(1)-O(3) bond lengths are 2.15 Å. Both Tl(1)-O(4) bond lengths are 2.34 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OBa2La2Cu2 octahedra that share corners with four equivalent O(1)Ba2La2Cu2 octahedra, corners with four equivalent O(3)Ba4TlCu octahedra, edges with three equivalent O(1)Ba2La2Cu2 octahedra, and faces with two equivalent O(3)Ba4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Tl(1) atom to form distorted OBa4TlCu octahedra that share corners with four equivalent O(1)Ba2La2Cu2 octahedra, corners with five equivalent O(3)Ba4TlCu octahedra, edges with four equivalent O(3)Ba4TlCu octahedra, and faces with two equivalent O(1)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(1) atoms.