Ba2PrTiO6 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 corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pr(1), and one Ti(1) atom.
Ba2PrTiO6 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 corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.06 Å. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are a spread of Ba(2)-O(1) bond distances ranging from 2.92-3.20 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Pr(1)-O(1) bond lengths are 2.35 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ti(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pr(1), and one Ti(1) atom.