DyBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Dy(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms.
DyBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Both Ba(1)-O(2) bond lengths are 3.06 Å. Both Ba(1)-O(3) bond lengths are 2.87 Å. Both Ba(1)-O(4) bond lengths are 3.01 Å. All Ba(1)-O(1) bond lengths are 2.76 Å. Dy(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(4) atoms. All Dy(1)-O(2) bond lengths are 2.43 Å. All Dy(1)-O(4) bond lengths are 2.39 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 2.28 Å. Both Cu(1)-O(2) bond lengths are 1.94 Å. Both Cu(1)-O(4) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(2)-O(1) bond lengths are 1.89 Å. Both Cu(2)-O(3) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms.