Materials Data on H9W3Cl6O7 by Materials Project

Abstract

W3H5O5Cl6(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of eight water molecules and two W3H5O5Cl6 ribbons oriented in the (0, 1, 0) direction. In each W3H5O5Cl6 ribbon, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.97 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W+3.67+ site, W+3.67+ is bonded to two equivalent O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. Both W–O bond lengths are 1.98 Å. There are one shorter (2.38 Å) and two longer (2.53 Å) W–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W+3.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms.