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DOE OSTI · 1746020

Materials Data on Zr5Si3N by Materials Project

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Abstract

Zr5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Zr–Si bond distances ranging from 2.79–3.12 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr3+ site, Zr3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Zr–Si bond lengths are 2.80 Å. Si4- is bonded in a 9-coordinate geometry to nine Zr3+ atoms. N3- is bonded to six equivalent Zr3+ atoms to form face-sharing NZr6 octahedra.

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36 MATERIALS SCIENCEcrystal structureN-Si-ZrZr5Si3N

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2020-04-29. Materials Data on Zr5Si3N by Materials Project. https://doi.org/10.17188/1746020

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