Cs2HgGaI6 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 Hg(1)I6 octahedra, and faces with four equivalent Ga(1)I6 octahedra. Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 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 Hg(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 Hg(1), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing ICs4GaHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2HgGaI6 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 Hg(1)I6 octahedra, and faces with four equivalent Ga(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.24 Å. Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 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 Hg(1)-I(1) bond lengths are 3.10 Å. Ga(1) is bonded to six equivalent I(1) atoms to form GaI6 octahedra that share corners with six equivalent Hg(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 2.90 Å. I(1) is bonded to four equivalent Cs(1), one Hg(1), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing ICs4GaHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.