Materials Data on FeN3Cl5 by Materials Project

Abstract

FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.