K2MoCuI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent I(1) atoms to form KI12 cuboctahedra that share corners with twelve equivalent K(1)I12 cuboctahedra, faces with six equivalent K(1)I12 cuboctahedra, faces with four equivalent Mo(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent I(1) atoms to form CuI6 octahedra that share corners with six equivalent Mo(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent K(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing IK4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
K2MoCuI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent I(1) atoms to form KI12 cuboctahedra that share corners with twelve equivalent K(1)I12 cuboctahedra, faces with six equivalent K(1)I12 cuboctahedra, faces with four equivalent Mo(1)I6 octahedra, and faces with four equivalent Cu(1)I6 octahedra. All K(1)-I(1) bond lengths are 4.03 Å. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Cu(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-I(1) bond lengths are 2.83 Å. Cu(1) is bonded to six equivalent I(1) atoms to form CuI6 octahedra that share corners with six equivalent Mo(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-I(1) bond lengths are 2.87 Å. I(1) is bonded to four equivalent K(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing IK4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.