Materials Data on W2NCl9 by Materials Project

Abstract

W2NCl9 is alpha U-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two W2NCl9 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.98 Å. All W–Cl bond lengths are 2.31 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.76 Å. There are a spread of W–Cl bond distances ranging from 2.29–2.93 Å. N3- is bonded in a linear geometry to two W6+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.