Materials Data on W3I8 by Materials Project

Abstract

W3I8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two W3I8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.81 Å. In the second W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.94 Å. In the third W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–3.00 Å. In the fourth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.94 Å. In the fifth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.82 Å. In the sixth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.99 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to two W+2.67+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the ninth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the eleventh I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the twelfth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fifteenth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom.