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DOE OSTI · 1681557

Materials Data on Y5Si3C by Materials Project

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Abstract

Y5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Y–Si bond lengths are 3.03 Å. In the second Y3+ site, Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Y–Si bond distances ranging from 2.99–3.57 Å. Both Y–C bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to nine Y3+ atoms. C3- is bonded to six equivalent Y3+ atoms to form face-sharing CY6 octahedra.

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36 MATERIALS SCIENCEC-Si-Ycrystal structureY5Si3C

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2020-05-02. Materials Data on Y5Si3C by Materials Project. https://doi.org/10.17188/1681557

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