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°.