PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Fe(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Cu(1) atoms to form distorted OBa2Pr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Pr2Cu2 octahedra, corners with four equivalent O(3)Ba4FeCu octahedra, edges with two equivalent O(1)Ba2Pr2Cu2 octahedra, faces with two equivalent O(3)Ba4FeCu octahedra, and faces with four equivalent O(1)Ba2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with eight equivalent O(1)Ba2Pr2Cu2 octahedra, edges with four equivalent O(3)Ba4FeCu octahedra, and faces with four equivalent O(1)Ba2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°.
PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.95 Å. All Ba(1)-O(3) bond lengths are 2.82 Å. Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Pr(1)-O(1) bond lengths are 2.53 Å. All Pr(1)-O(2) bond lengths are 2.48 Å. Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. The Fe(1)-O(3) bond length is 1.86 Å. All Fe(1)-O(2) bond lengths are 2.05 Å. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The Cu(1)-O(3) bond length is 2.35 Å. All Cu(1)-O(1) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Cu(1) atoms to form distorted OBa2Pr2Cu2 octahedra that share corners with two equivalent O(1)Ba2Pr2Cu2 octahedra, corners with four equivalent O(3)Ba4FeCu octahedra, edges with two equivalent O(1)Ba2Pr2Cu2 octahedra, faces with two equivalent O(3)Ba4FeCu octahedra, and faces with four equivalent O(1)Ba2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with eight equivalent O(1)Ba2Pr2Cu2 octahedra, edges with four equivalent O(3)Ba4FeCu octahedra, and faces with four equivalent O(1)Ba2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°.