Materials Data on Rb2FeI4 by Materials Project

Abstract

Rb2FeI4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.69–4.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.36 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.63 Å) and one longer (2.64 Å) Fe–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Rb1+ and one Fe2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe2+ atom. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe2+ atom.