Ba2PrHfO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Hf(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Hf(1) atom.
Ba2PrHfO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Hf(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.12 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (2.81 Å) and four longer (3.15 Å) Ba(2)-O(1) bond lengths. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All Pr(1)-O(1) bond lengths are 2.36 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All Hf(1)-O(1) bond lengths are 2.09 Å. O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Hf(1) atom.