Materials Data on W3C7NCl6O7 by Materials Project

Abstract

W3C3O7Cl6CC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and four W3C3O7Cl6 clusters. In each W3C3O7Cl6 cluster, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are a spread of W–O bond distances ranging from 2.10–2.22 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.59 Å. In the second W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.18 Å) W–O bond lengths. There are one shorter (2.33 Å) and two longer (2.50 Å) W–Cl bond lengths. There are two inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W+3.67+ and one C+1.71+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms. 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 a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom.