Materials Data on WI2 by Materials Project

Abstract

WI2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WI2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.83 Å) and one longer (2.84 Å) W–I bond lengths. In the second W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. In the third W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two W2+ atoms. In the second I1- site, I1- is bonded in a 11-coordinate geometry to three W2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one W2+ atom. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to three W2+ atoms.