BaYCrCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), 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. Cr(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Cr(1)O5 square pyramids. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Cr(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cr(1) atoms. 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 four equivalent Ba(1), one Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrCu octahedra. The corner-sharing octahedral tilt angles are 13°.
BaYCrCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 3.29 Å. All Ba(1)-O(2) bond lengths are 3.01 Å. All Ba(1)-O(3) bond lengths are 2.79 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 2.42 Å. All Y(1)-O(2) bond lengths are 2.42 Å. Cr(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Cr(1)O5 square pyramids. The Cr(1)-O(3) bond length is 1.90 Å. All Cr(1)-O(1) bond lengths are 2.00 Å. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Cr(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. The Cu(1)-O(3) bond length is 2.36 Å. 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 Ba(1), two equivalent Y(1), and two equivalent Cr(1) atoms. 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 four equivalent Ba(1), one Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrCu octahedra. The corner-sharing octahedral tilt angles are 13°.