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DOE OSTI · 1191251

Materials Data on Mg3N2 by Materials Project

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Abstract

Mg3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second N3- site, N3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing NMg6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°.

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36 MATERIALS SCIENCEcrystal structureMg-NMg3N2

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2020-05-02. Materials Data on Mg3N2 by Materials Project. https://doi.org/10.17188/1191251

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