Materials Data on RbTiI3 by Materials Project
RbTiI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.98–4.14 Å. There are two 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 2.89 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms.