Pr2CuO4 crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form distorted OPr4Cu2 octahedra that share corners with two equivalent O(2)Pr4Cu2 octahedra, corners with twelve equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, edges with two equivalent O(1)Pr4 tetrahedra, and faces with four equivalent O(2)Pr4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with twelve equivalent O(2)Pr4Cu2 octahedra, corners with four equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, and edges with four equivalent O(1)Pr4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°.
Pr2CuO4 crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Pr(1)-O(1) bond lengths are 2.35 Å. All Pr(1)-O(2) bond lengths are 2.71 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Pr(1) and two equivalent Cu(1) atoms to form distorted OPr4Cu2 octahedra that share corners with two equivalent O(2)Pr4Cu2 octahedra, corners with twelve equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, edges with two equivalent O(1)Pr4 tetrahedra, and faces with four equivalent O(2)Pr4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with twelve equivalent O(2)Pr4Cu2 octahedra, corners with four equivalent O(1)Pr4 tetrahedra, edges with two equivalent O(2)Pr4Cu2 octahedra, and edges with four equivalent O(1)Pr4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°.