Materials Data on WI3 by Materials Project

Abstract

WI3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.82 Å) W–I bond lengths. In the second W3+ site, W3+ 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 2.78–2.96 Å. In the third W3+ site, W3+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.96 Å) W–I bond lengths. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the third I1- site, I1- is bonded in a 10-coordinate geometry to two W3+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one W3+ and one I1- atom. The I–I bond length is 3.58 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the sixth I1- site, I1- is bonded in a bent 120 degrees geometry to two W3+ atoms. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two W3+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to two I1- atoms. The I–I bond length is 2.79 Å.