Cs2AuTlI6 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 Au(1)I6 octahedra, and faces with four equivalent Tl(1)I6 octahedra. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 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. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Au(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 Au(1), and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ICs4TlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2AuTlI6 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 Au(1)I6 octahedra, and faces with four equivalent Tl(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.29 Å. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 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 Au(1)-I(1) bond lengths are 2.91 Å. Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent Au(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 3.16 Å. I(1) is bonded to four equivalent Cs(1), one Au(1), and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ICs4TlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.