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DOE OSTI · 1319253

Materials Data on Mg2TiN2 by Materials Project

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Abstract

Mg2TiN2 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 2.21–2.34 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 2.11–2.24 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.91–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NMg4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.

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36 MATERIALS SCIENCEcrystal structureMg-N-TiMg2TiN2

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2020-05-02. Materials Data on Mg2TiN2 by Materials Project. https://doi.org/10.17188/1319253

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