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DOE OSTI · 1709396

Materials Data on Zr4O by Materials Project

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Abstract

Zr4O crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Zr4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a single-bond geometry to one O atom. The Zr–O bond length is 2.29 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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36 MATERIALS SCIENCEcrystal structureO-ZrZr4O

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2020-05-02. Materials Data on Zr4O by Materials Project. https://doi.org/10.17188/1709396

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