Materials Data on K3NaFeCl6 by Materials Project

Abstract

K3NaFeCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.