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DOE OSTI · 1654065

Materials Data on Lu5Si3C by Materials Project

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Abstract

Lu5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Lu–Si bond lengths are 2.94 Å. In the second Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Lu–Si bond distances ranging from 2.90–3.46 Å. Both Lu–C bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to nine Lu3+ atoms. C3- is bonded to six equivalent Lu3+ atoms to form face-sharing CLu6 octahedra.

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36 MATERIALS SCIENCEC-Lu-Sicrystal structureLu5Si3C

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2020-07-14. Materials Data on Lu5Si3C by Materials Project. https://doi.org/10.17188/1654065

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