Materials Data on K2FeCl5O by Materials Project

Abstract

K2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.62 Å. Fe is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–Cl bond distances ranging from 2.30–2.44 Å. O is bonded in a single-bond geometry to one Fe atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of face, edge, and corner-sharing ClK4Fe square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.