Materials Data on CsW3I3Cl4 by Materials Project

Abstract

CsW3I3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six I1- atoms. There are three shorter (3.84 Å) and three longer (3.92 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.09 Å) and three longer (4.34 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.00 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.82 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. In the second W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.83 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.