Ba2TbZrO6 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 Tb(1)O6 octahedra, and faces with four equivalent Zr(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 Tb(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Zr(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 11°. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Tb(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 11°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Tb(1), and one Zr(1) atom.
Ba2TbZrO6 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 Tb(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.08 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 Tb(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. There are a spread of Ba(2)-O(1) bond distances ranging from 2.88-3.29 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Zr(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 11°. All Tb(1)-O(1) bond lengths are 2.26 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Tb(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 11°. All Zr(1)-O(1) bond lengths are 2.12 Å. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Tb(1), and one Zr(1) atom.