Materials Data on FeS4Br4N5 by Materials Project

Abstract

FeNBr4(NS)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four FeNBr4 clusters. In each FeNBr4 cluster, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.71 Å. N+1.80+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.79 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N+1.80+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom.