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DOE OSTI · 1720413

Materials Data on Ti3N4 by Materials Project

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Abstract

Ti3N4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.08 Å) and two longer (2.10 Å) Ti–N bond lengths. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.08 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids.

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36 MATERIALS SCIENCEcrystal structureN-TiTi3N4

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2020-05-03. Materials Data on Ti3N4 by Materials Project. https://doi.org/10.17188/1720413

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