PrBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, faces with two equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Pr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. 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 Co(1) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with fourteen equivalent O(1)Ba2Pr2Co2 octahedra, edges with four equivalent O(1)Ba2Pr2Co2 octahedra, faces with two equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with sixteen equivalent O(1)Ba2Pr2Co2 octahedra, edges with four equivalent O(2)Ba4Co2 octahedra, and faces with eight equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a linear geometry to four equivalent Pr(1) and two equivalent Co(1) atoms.
PrBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, faces with two equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.82 Å. All Ba(1)-O(1) bond lengths are 2.88 Å. Pr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. All Pr(1)-O(3) bond lengths are 2.82 Å. All Pr(1)-O(1) bond lengths are 2.63 Å. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(3) bond length is 1.87 Å. All Co(1)-O(1) bond lengths are 2.00 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 Co(1) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with fourteen equivalent O(1)Ba2Pr2Co2 octahedra, edges with four equivalent O(1)Ba2Pr2Co2 octahedra, faces with two equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with sixteen equivalent O(1)Ba2Pr2Co2 octahedra, edges with four equivalent O(2)Ba4Co2 octahedra, and faces with eight equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a linear geometry to four equivalent Pr(1) and two equivalent Co(1) atoms.