CaCu3Ir4O12 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Ca(1), two equivalent Ir(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuIr2 tetrahedra.
CaCu3Ir4O12 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ir(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.63 Å. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Ir(1)-O(1) bond lengths are 2.02 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.94 Å. O(1) is bonded to one Ca(1), two equivalent Ir(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuIr2 tetrahedra.