Materials Data on Fe3NF9 by Materials Project

Abstract

(FeF3)6N2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional and consists of two ammonia molecules and one FeF3 framework. In the FeF3 framework, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.95 Å) and four longer (1.96 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms.