Materials Data on FeC3NCl3O2 by Materials Project

Abstract

Fe(OCl)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four 2-chloro-1-methylaziridine molecules and two Fe(OCl)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(OCl)2 ribbon, Fe2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Fe–O bond lengths are 2.02 Å. Both Fe–Cl bond lengths are 2.42 Å. O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Cl1- atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent O2- atoms.