Cs2AgBiI6 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 Ag(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 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. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Bi(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4AgBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2AgBiI6 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 Ag(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.33 Å. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Bi(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 3.03 Å. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 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 Bi(1)-I(1) bond lengths are 3.10 Å. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Bi(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4AgBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.