Cs2ScHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Sc(1)Br6 octahedra, and faces with four equivalent Hg(1)Br6 octahedra. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Hg(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Sc(1), and one Hg(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4ScHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2ScHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Sc(1)Br6 octahedra, and faces with four equivalent Hg(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 4.07 Å. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Hg(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sc(1)-Br(1) bond lengths are 2.67 Å. Hg(1) is bonded to six equivalent Br(1) atoms to form HgBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hg(1)-Br(1) bond lengths are 3.07 Å. Br(1) is bonded to four equivalent Cs(1), one Sc(1), and one Hg(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4ScHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.