CaBa6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7440-70-2 atom inside a Ba6Nb2Ir(O6Cl)2 framework. In the Ba6Nb2Ir(O6Cl)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with six equivalent Ba(3)O12 cuboctahedra and faces with two equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms.
CaBa6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7440-70-2 atom inside a Ba6Nb2Ir(O6Cl)2 framework. In the Ba6Nb2Ir(O6Cl)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. All Ba(1)-O(2) bond lengths are 2.49 Å. There is one shorter (3.30 Å) and three longer (3.70 Å) Ba(1)-Cl(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. All Ba(2)-O(1) bond lengths are 2.63 Å. All Ba(2)-O(2) bond lengths are 3.09 Å. The Ba(2)-Cl(1) bond length is 3.44 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ba(3)-O(2) bond lengths are 3.23 Å. There are three shorter (2.95 Å) and six longer (3.05 Å) Ba(3)-O(1) bond lengths. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. All Nb(1)-O(1) bond lengths are 2.21 Å. All Nb(1)-O(2) bond lengths are 1.91 Å. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with six equivalent Ba(3)O12 cuboctahedra and faces with two equivalent Nb(1)O6 octahedra. All Ir(1)-O(1) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms.