Cs2LiYI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Li(1)I6 octahedra, and faces with four equivalent Y(1)I6 octahedra. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Y(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Y(1) is bonded to six equivalent I(1) atoms to form YI6 octahedra that share corners with six equivalent Li(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Y(1) atom.
Cs2LiYI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Li(1)I6 octahedra, and faces with four equivalent Y(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.24 Å. Li(1) is bonded to six equivalent I(1) atoms to form LiI6 octahedra that share corners with six equivalent Y(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-I(1) bond lengths are 2.98 Å. Y(1) is bonded to six equivalent I(1) atoms to form YI6 octahedra that share corners with six equivalent Li(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-I(1) bond lengths are 3.01 Å. I(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Y(1) atom.