Materials Data on WI4 by Materials Project

Abstract

W3I10(I)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight iodine molecules and four W3I10 ribbons oriented in the (1, 0, 0) direction. In each W3I10 ribbon, there are three inequivalent W4+ sites. In the first W4+ site, W4+ 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 2.78–2.91 Å. In the second W4+ site, W4+ 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 2.79–2.91 Å. In the third W4+ site, W4+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.89 Å. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two W4+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.82 Å. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent W4+ atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W4+ and one I1- atom. The I–I bond length is 3.16 Å. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent W4+ atoms. In the ninth I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two W4+ atoms. In the eleventh I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms.