BaYTiCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing TiO5 square pyramids. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom.
BaYTiCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.87 Å. All Ba(1)-O(3) bond lengths are 2.87 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.48 Å. All Y(1)-O(2) bond lengths are 2.41 Å. Ti(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing TiO5 square pyramids. The Ti(1)-O(3) bond length is 1.80 Å. All Ti(1)-O(1) bond lengths are 2.02 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom.