Cs2YHgCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Y(1)Cl6 octahedra, and faces with four equivalent Hg(1)Cl6 octahedra. Y(1) is bonded to six equivalent Cl(1) atoms to form YCl6 octahedra that share corners with six equivalent Hg(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Hg(1) is bonded to six equivalent Cl(1) atoms to form HgCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Y(1), and one Hg(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4YHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2YHgCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Y(1)Cl6 octahedra, and faces with four equivalent Hg(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.97 Å. Y(1) is bonded to six equivalent Cl(1) atoms to form YCl6 octahedra that share corners with six equivalent Hg(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-Cl(1) bond lengths are 2.65 Å. Hg(1) is bonded to six equivalent Cl(1) atoms to form HgCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hg(1)-Cl(1) bond lengths are 2.97 Å. Cl(1) is bonded to four equivalent Cs(1), one Y(1), and one Hg(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4YHg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.