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DOE OSTI2020

Materials Data on Mg(FeN)2 by Materials Project

Mg(FeN)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Mg(FeN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Mg–N bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. In the second Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg2FeN2 by Materials Project

Mg2FeN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.16–2.42 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.83–1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Fe2+ atom to form a mixture of edge and corner-sharing NMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–34°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing NMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–34°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg(Fe5N4)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↗