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DOE OSTI · 1709906

Materials Data on Zr5SiSn3 by Materials Project

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Abstract

Zr5Sn3Si crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to five equivalent Sn and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Sn5 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 3.02–3.19 Å. Both Zr–Si bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.

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36 MATERIALS SCIENCEcrystal structureSi-Sn-ZrZr5SiSn3

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2020-05-03. Materials Data on Zr5SiSn3 by Materials Project. https://doi.org/10.17188/1709906

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