Cs2ScAgI6 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 Sc(1)I6 octahedra, and faces with four equivalent Ag(1)I6 octahedra. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Sc(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 Sc(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4ScAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2ScAgI6 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 Sc(1)I6 octahedra, and faces with four equivalent Ag(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.23 Å. Sc(1) is bonded to six equivalent I(1) atoms to form ScI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sc(1)-I(1) bond lengths are 2.91 Å. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Sc(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-I(1) bond lengths are 3.06 Å. I(1) is bonded to four equivalent Cs(1), one Sc(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing ICs4ScAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.