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DOE OSTI · 1317026

Materials Data on Ti5Si3C by Materials Project

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Abstract

Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ti–Si bond lengths are 2.61 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ti–Si bond distances ranging from 2.64–2.90 Å. Both Ti–C bond lengths are 2.16 Å. Si4- is bonded in a 9-coordinate geometry to nine Ti+3.20+ atoms. C4- is bonded to six equivalent Ti+3.20+ atoms to form face-sharing CTi6 octahedra.

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36 MATERIALS SCIENCEC-Si-Ticrystal structureTi5Si3C

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2020-05-02. Materials Data on Ti5Si3C by Materials Project. https://doi.org/10.17188/1317026

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