Materials Data on KFeCl3 by Materials Project

Abstract

KFeCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.38 Å. Fe2+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.35–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Fe2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Fe2+ atom.