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DOE OSTI · 1730235

Materials Data on Zr5In3Ag by Materials Project

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Abstract

Zr5AgIn3 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 7-coordinate geometry to two equivalent Ag and five equivalent In atoms. Both Zr–Ag bond lengths are 2.99 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.07 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.18 Å. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. In is bonded in a 9-coordinate geometry to nine Zr atoms.

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36 MATERIALS SCIENCEAg-In-Zrcrystal structureZr5In3Ag

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2020-05-02. Materials Data on Zr5In3Ag by Materials Project. https://doi.org/10.17188/1730235

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