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DOE OSTI · 1202075

Materials Data on Ti8C5 by Materials Project

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Abstract

Ti8C5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ti–C bond distances ranging from 2.11–2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

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36 MATERIALS SCIENCEC-Ticrystal structureTi8C5

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2020-07-15. Materials Data on Ti8C5 by Materials Project. https://doi.org/10.17188/1202075

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