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DOE OSTI2020

Materials Data on Fe3NF9 by Materials Project

(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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(NF2)3 by Materials Project

FeF3(NF)3 is alpha bismuth trifluoride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ferric fluoride molecule and three monofluoroamine molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(NF2)3 by Materials Project

FeNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one FeNF6 framework. In the FeNF6 framework, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.99 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to one Fe3+ and one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeN2F5 by Materials Project

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.

36 MATERIALS SCIENCE↗