Cs2LiMoBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Mo(1)Br6 octahedra. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Mo(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to six equivalent Br(1) atoms to form MoBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Li(1), and one Mo(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4LiMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2LiMoBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Mo(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 3.87 Å. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Mo(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Br(1) bond lengths are 2.84 Å. Mo(1) is bonded to six equivalent Br(1) atoms to form MoBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-Br(1) bond lengths are 2.63 Å. Br(1) is bonded to four equivalent Cs(1), one Li(1), and one Mo(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4LiMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.