Cs2YAuI6 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 Y(1)I6 octahedra, and faces with four equivalent Au(1)I6 octahedra. Y(1) is bonded to six equivalent I(1) atoms to form YI6 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. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 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. I(1) is bonded to four equivalent Cs(1), one Y(1), and one Au(1) atom to form a mixture of distorted corner, face, and edge-sharing ICs4YAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2YAuI6 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 Y(1)I6 octahedra, and faces with four equivalent Au(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.30 Å. Y(1) is bonded to six equivalent I(1) atoms to form YI6 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 Y(1)-I(1) bond lengths are 3.04 Å. Au(1) is bonded to six equivalent I(1) atoms to form AuI6 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 Au(1)-I(1) bond lengths are 3.04 Å. I(1) is bonded to four equivalent Cs(1), one Y(1), and one Au(1) atom to form a mixture of distorted corner, face, and edge-sharing ICs4YAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.