Materials Data on Fe(W3Cl7)2 by Materials Project

Abstract

Fe(W3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one FeCl6 octahedra and edges with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–Cl bond distances ranging from 2.49–2.51 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent WCl5 square pyramids. All Fe–Cl bond lengths are 2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Fe2+ atom.