Materials Data on Re2S2NCl11 by Materials Project

Abstract

Re2Cl9NS2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four Re2Cl9 clusters. In each NS2Cl2 cluster, N5+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.54 Å. S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. Cl1- is bonded in a single-bond geometry to one S2- atom. In each Re2Cl9 cluster, Re5+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.