Materials Data on CsWCl6 by Materials Project

Abstract

CsWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.87 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom.