Cs2TiI6 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, and faces with four equivalent Ti(1)I6 octahedra. Ti(1) is bonded to six equivalent I(1) atoms to form TiI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. I(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ti(1) atom.
Cs2TiI6 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, and faces with four equivalent Ti(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.13 Å. Ti(1) is bonded to six equivalent I(1) atoms to form TiI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. All Ti(1)-I(1) bond lengths are 2.77 Å. I(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ti(1) atom.