Materials Data on K4Ti4I12O by Materials Project
K4Ti4OI12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of K–I bond distances ranging from 3.51–4.14 Å. Ti+2.50+ is bonded in a distorted single-bond geometry to one O2- and five I1- atoms. The Ti–O bond length is 2.00 Å. There are a spread of Ti–I bond distances ranging from 2.85–2.92 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ti+2.50+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ti+2.50+ atoms.