Cs2NaYI6 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 Na(1)I6 octahedra, and faces with four equivalent Y(1)I6 octahedra. Na(1) is bonded to six equivalent I(1) atoms to form NaI6 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 Na(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 Na(1), and one Y(1) atom.
Cs2NaYI6 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 Na(1)I6 octahedra, and faces with four equivalent Y(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.38 Å. Na(1) is bonded to six equivalent I(1) atoms to form NaI6 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 Na(1)-I(1) bond lengths are 3.17 Å. Y(1) is bonded to six equivalent I(1) atoms to form YI6 octahedra that share corners with six equivalent Na(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 3.03 Å. I(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Y(1) atom.