Cs2TlAlI6 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 Tl(1)I6 octahedra, and faces with four equivalent Al(1)I6 octahedra. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Al(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent I(1) atoms to form AlI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Tl(1), and one Al(1) atom to form a mixture of distorted corner, face, and edge-sharing ICs4AlTl octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2TlAlI6 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 Tl(1)I6 octahedra, and faces with four equivalent Al(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.37 Å. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Al(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-I(1) bond lengths are 3.37 Å. Al(1) is bonded to six equivalent I(1) atoms to form AlI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Al(1)-I(1) bond lengths are 2.79 Å. I(1) is bonded to four equivalent Cs(1), one Tl(1), and one Al(1) atom to form a mixture of distorted corner, face, and edge-sharing ICs4AlTl octahedra. The corner-sharing octahedral tilt angles range from 0-60°.