Materials Data on FeN2F5 by Materials Project

Abstract

FeF5N2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonia molecules and two FeF5 ribbons oriented in the (0, 1, 0) direction. In each FeF5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–F bond distances ranging from 1.81–1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.