Ba3ZrIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Zr(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Zr(1), and one Ir(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.
Ba3ZrIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ba(1)-O(2) bond lengths are 2.90 Å. There are six shorter (2.94 Å) and three longer (3.06 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.99 Å. All Ba(2)-O(2) bond lengths are 2.94 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.11 Å. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Zr(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-O(1) bond lengths are 2.02 Å. All Ir(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Zr(1), and one Ir(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.