K2LiMoI6 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 Li(1)I6 octahedra, and faces with four equivalent Mo(1)I6 octahedra. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 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. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Li(1)I6 octahedra and faces with eight equivalent K(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Mo(1) atom.
K2LiMoI6 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 Li(1)I6 octahedra, and faces with four equivalent Mo(1)I6 octahedra. All K(1)-I(1) bond lengths are 4.10 Å. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 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 Li(1)-I(1) bond lengths are 2.98 Å. Mo(1) is bonded to six equivalent I(1) atoms to form MoI6 octahedra that share corners with six equivalent Li(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 2.82 Å. I(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Mo(1) atom.