PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to four equivalent O(3) atoms to form corner-sharing PrO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) 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 5-coordinate geometry to four equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four Ba(1,1) and two equivalent Cu(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Pr(1) and two equivalent Cu(1) atoms to form corner-sharing OPr2Cu2 tetrahedra.
PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.81 Å. All Ba(1)-O(2) bond lengths are 2.79 Å. In the second Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.81 Å. All Ba(1)-O(2) bond lengths are 2.79 Å. Pr(1) is bonded to four equivalent O(3) atoms to form corner-sharing PrO4 tetrahedra. All Pr(1)-O(3) bond lengths are 2.29 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. The Cu(1)-O(1) bond length is 1.83 Å. Both Cu(1)-O(3) bond lengths are 2.13 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(1) atom. In the second O site, O(2) is bonded to four Ba(1,1) and two equivalent Cu(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Pr(1) and two equivalent Cu(1) atoms to form corner-sharing OPr2Cu2 tetrahedra.