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DOE OSTI · 1311366

Materials Data on HfZn3 by Materials Project

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Abstract

HfZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Zn atoms to form a mixture of corner and face-sharing HfZn12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.92 Å) Hf–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å.

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36 MATERIALS SCIENCEcrystal structureHf-ZnHfZn3

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2020-07-23. Materials Data on HfZn3 by Materials Project. https://doi.org/10.17188/1311366

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