Materials Data on PW6Cl17 by Materials Project

Abstract

W6Cl17P crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two phosphine molecules and two W6Cl17 ribbons oriented in the (1, 0, 0) direction. In each W6Cl17 ribbon, there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.61 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.33–2.45 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.36–2.46 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom.