CsTi2I7 crystallizes in the cubic Pa-3 space group. Cs(1) is bonded to twelve equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra and edges with six equivalent Ti(1)I4 tetrahedra. Ti(1) is bonded to one I(1) and three equivalent I(2) atoms to form TiI4 tetrahedra that share  a cornercorner with one Ti(1)I4 tetrahedra and edges with three equivalent Cs(1)I12 cuboctahedra. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one Ti(1) atom. In the second I site, I(1) is bonded in a linear geometry to two equivalent Ti(1) atoms.
CsTi2I7 crystallizes in the cubic Pa-3 space group. Cs(1) is bonded to twelve equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra and edges with six equivalent Ti(1)I4 tetrahedra. There are six shorter (4.41 Å) and six longer (4.52 Å) Cs(1)-I(2) bond lengths. Ti(1) is bonded to one I(1) and three equivalent I(2) atoms to form TiI4 tetrahedra that share  a cornercorner with one Ti(1)I4 tetrahedra and edges with three equivalent Cs(1)I12 cuboctahedra. The Ti(1)-I(1) bond length is 2.67 Å. All Ti(1)-I(2) bond lengths are 2.62 Å. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one Ti(1) atom. In the second I site, I(1) is bonded in a linear geometry to two equivalent Ti(1) atoms.