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DOE OSTI · 1741379

Materials Data on Ti4CN3 by Materials Project

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Abstract

Ti4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ 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 0–1°. All Ti–N bond lengths are 2.13 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.16 Å. C4- is bonded to six equivalent Ti+3.25+ atoms to form CTi6 octahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ti+3.25+ atoms to form NTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent CTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six equivalent Ti+3.25+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-N-Ticrystal structureTi4CN3

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2020-05-02. Materials Data on Ti4CN3 by Materials Project. https://doi.org/10.17188/1741379

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