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DOE OSTI · 1738037

Materials Data on Zr5Ga4 by Materials Project

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Abstract

Ga4Zr5 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 two equivalent Zr and six equivalent Ga atoms. Both Zr–Zr bond lengths are 2.88 Å. All Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Zr atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

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36 MATERIALS SCIENCEcrystal structureGa-ZrZr5Ga4

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2020-05-03. Materials Data on Zr5Ga4 by Materials Project. https://doi.org/10.17188/1738037

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