Materials Data on CsTi2I7 by Materials Project
CsTi2I7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra and edges with six equivalent TiI4 tetrahedra. There are six shorter (4.41 Å) and six longer (4.52 Å) Cs–I bond lengths. Ti3+ is bonded to four I1- atoms to form TiI4 tetrahedra that share a cornercorner with one TiI4 tetrahedra and edges with three equivalent CsI12 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.67 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Ti3+ atoms.