Cs2HgSbI6 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 Sb(1)I6 octahedra. Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 octahedra that share corners with six equivalent Sb(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent I(1) atoms to form SbI6 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 Sb(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4HgSb octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2HgSbI6 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 Sb(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.38 Å. Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 octahedra that share corners with six equivalent Sb(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 3.15 Å. Sb(1) is bonded to six equivalent I(1) atoms to form SbI6 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 Sb(1)-I(1) bond lengths are 3.04 Å. I(1) is bonded to four equivalent Cs(1), one Hg(1), and one Sb(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4HgSb octahedra. The corner-sharing octahedral tilt angles range from 0-60°.