Materials Data on K(WCl3)3 by Materials Project

Abstract

K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.