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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeN2 by Materials Project

FeN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent N1- atoms to form FeN6 octahedra that share corners with eight equivalent FeN6 octahedra, corners with six equivalent NFe3N tetrahedra, and edges with two equivalent FeN6 octahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.94 Å) and four longer (1.98 Å) Fe–N bond length. N1- is bonded to three equivalent Fe2+ and one N1- atom to form distorted NFe3N tetrahedra that share corners with three equivalent FeN6 octahedra, corners with thirteen equivalent NFe3N tetrahedra, and an edgeedge with one NFe3N tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. The N–N bond length is 1.33 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1987

The bonding of FeN2, FeCO, and Fe2N2 - Model systems for side-on bonding of CO and N2

Qualitative calculations are performed to elucidate the nature of the side-on interaction of both N2 and CO with a single Fe atom. The systems are found to be quite similar, with bonding leading to an increase in the CO or N2 bond length and a decrease in the vibrational frequency. The CO or N2 stretching modes lead to a large dipole derivative along the metal-ligand bond axis. The populations show an almost identical, large donation from the Fe 3d orbitals into the CO or N2 Pi-asterisk. The larger system Fe2N2 is then considered, with the N2 bridging the Fe2, both parallel and perpendicular to the Fe2 bond axis for two different Fe-Fe distances. For FeN2, the shift in the observed N2 frequency is smaller than observed for the alpha state of N2/Fe(111). The shift in the N2 vibrational frequency increases when the N2 interacts with two Fe atoms, either at the Fe-Fe nearest neighbor distance or at the first layer Fe-Fe distance, when the side-on N2 axis is oriented perpendicular to an Fe-Fe bond.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2020

Materials Data on Mn3(FeN2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(FeN2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(BrN)2 by Materials Project

FeN2(Br)2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two FeN2 clusters. In each FeN2 cluster, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.70 Å. N3- is bonded in a single-bond geometry to one Fe2+ atom.

36 MATERIALS SCIENCE↗