Cs2AgGaI6 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 Ga(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Ga(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent I(1) atoms to form GaI6 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 Ga(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4GaAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2AgGaI6 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 Ga(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.17 Å. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Ga(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 3.02 Å. Ga(1) is bonded to six equivalent I(1) atoms to form GaI6 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 Ga(1)-I(1) bond lengths are 2.88 Å. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Ga(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4GaAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.