Materials Data on W5I16 by Materials Project

Abstract

W5I16 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two W5I16 ribbons oriented in the (1, 1, 0) direction. there are five inequivalent W+3.20+ sites. In the first W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.91 Å. In the second W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.75–2.82 Å. In the third W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are two shorter (2.77 Å) and three longer (2.84 Å) W–I bond lengths. In the fourth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.86 Å. In the fifth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to three W+3.20+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three W+3.20+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to three W+3.20+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.20+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the seventh I1- site, I1- is bonded in a 10-coordinate geometry to two W+3.20+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the tenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.20+ and one I1- atom. The I–I bond length is 3.31 Å. In the twelfth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. In the fifteenth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.82 Å. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom.