Pr2BaCuO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Pr(1), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(2)Ba2Pr4 octahedra, corners with thirteen equivalent O(1)Ba2Pr3Cu octahedra, edges with five equivalent O(1)Ba2Pr3Cu octahedra, faces with two equivalent O(2)Ba2Pr4 octahedra, and faces with three equivalent O(1)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form OBa2Pr4 octahedra that share corners with six equivalent O(2)Ba2Pr4 octahedra, corners with sixteen equivalent O(1)Ba2Pr3Cu octahedra, and faces with eight equivalent O(1)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-62°.
Pr2BaCuO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Both Ba(1)-O(2) bond lengths are 2.95 Å. All Ba(1)-O(1) bond lengths are 3.00 Å. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Pr(1)-O(2) bond lengths are 2.52 Å. There are two shorter (2.37 Å) and four longer (2.63 Å) Pr(1)-O(1) bond lengths. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Pr(1), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(2)Ba2Pr4 octahedra, corners with thirteen equivalent O(1)Ba2Pr3Cu octahedra, edges with five equivalent O(1)Ba2Pr3Cu octahedra, faces with two equivalent O(2)Ba2Pr4 octahedra, and faces with three equivalent O(1)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form OBa2Pr4 octahedra that share corners with six equivalent O(2)Ba2Pr4 octahedra, corners with sixteen equivalent O(1)Ba2Pr3Cu octahedra, and faces with eight equivalent O(1)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-62°.