Materials Data on FeH4N2F5 by Materials Project

Abstract

FeF5NNH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one FeF5N framework. In the FeF5N framework, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Fe–F bond distances ranging from 1.83–2.01 Å. N1- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of N–F bond distances ranging from 2.60–3.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one N1- atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ and one N1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ and one N1- atom.