Materials Data on KTiI3 by Materials Project

Abstract

KTiI3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.15 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.90 Å. In the second Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.88 Å) and three longer (2.89 Å) Ti–I bond lengths. In the third Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.85 Å) and three longer (2.92 Å) Ti–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two Ti2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ti2+ atoms.