DOI: 10.17188/1736601
title: Materials Data on CuH32W6(Cl6O11)2 by Materials Project

description: W6CuH12(OCl)12(H2O)10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules; two water water molecules; and one W6CuH12(OCl)12 ribbon oriented in the (0, 1, 1) direction. In the W6CuH12(OCl)12 ribbon, there are three inequivalent W+3.83+ sites. In the first W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. Both W–O bond lengths are 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. In the second W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.39–2.54 Å. In the third W+3.83+ site, W+3.83+ 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 2.37–2.54 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.87 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.83+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom.