CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Pr(1), and one Co(1) atom to form distorted OCaPr4Co octahedra that share  a cornercorner with one O(2)Ca4PrCo octahedra, corners with four equivalent O(1)CaPr4Co octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Pr(1), and one Co(1) atom to form distorted OCa4PrCo octahedra that share  a cornercorner with one O(1)CaPr4Co octahedra, corners with four equivalent O(2)Ca4PrCo octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OCa2Pr2Co2 octahedra that share corners with two equivalent O(3)Ca2Pr2Co2 octahedra, corners with six equivalent O(2)Ca4PrCo octahedra, corners with six equivalent O(1)CaPr4Co octahedra, edges with two equivalent O(3)Ca2Pr2Co2 octahedra, faces with two equivalent O(2)Ca4PrCo octahedra, faces with two equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 5-53°.
CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.33 Å. All Ca(1)-O(2) bond lengths are 2.71 Å. All Ca(1)-O(3) bond lengths are 2.58 Å. Pr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The Pr(1)-O(2) bond length is 2.30 Å. All Pr(1)-O(1) bond lengths are 2.71 Å. All Pr(1)-O(3) bond lengths are 2.55 Å. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Co(1)-O(1) bond length is 2.13 Å. The Co(1)-O(2) bond length is 2.02 Å. All Co(1)-O(3) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Pr(1), and one Co(1) atom to form distorted OCaPr4Co octahedra that share  a cornercorner with one O(2)Ca4PrCo octahedra, corners with four equivalent O(1)CaPr4Co octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Pr(1), and one Co(1) atom to form distorted OCa4PrCo octahedra that share  a cornercorner with one O(1)CaPr4Co octahedra, corners with four equivalent O(2)Ca4PrCo octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OCa2Pr2Co2 octahedra that share corners with two equivalent O(3)Ca2Pr2Co2 octahedra, corners with six equivalent O(2)Ca4PrCo octahedra, corners with six equivalent O(1)CaPr4Co octahedra, edges with two equivalent O(3)Ca2Pr2Co2 octahedra, faces with two equivalent O(2)Ca4PrCo octahedra, faces with two equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 5-53°.