Materials Data on Tl3FeCl5 by Materials Project
FeTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.55 Å) and two longer (3.73 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.19–3.54 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and five Tl1+ atoms.