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DOE OSTI · 1696691

Materials Data on Zr5Sn3Se by Materials Project

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Abstract

Zr5Sn3Se 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 in a 7-coordinate geometry to five equivalent Sn and two equivalent Se atoms. There are a spread of Zr–Sn bond distances ranging from 2.96–3.25 Å. Both Zr–Se bond lengths are 2.74 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Se is bonded to six equivalent Zr atoms to form face-sharing SeZr6 octahedra.

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36 MATERIALS SCIENCEcrystal structureSe-Sn-ZrZr5Sn3Se

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2020-05-03. Materials Data on Zr5Sn3Se by Materials Project. https://doi.org/10.17188/1696691

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