Materials Data on Tl2CoI4 by Materials Project

Abstract

CoTl2I4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Co–I bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–4.27 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.58–4.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Co2+ and four Tl1+ atoms.