Materials Data on CsFeI4 by Materials Project
CsFeI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.10–4.64 Å. Fe3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.54–2.58 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Fe3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.