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DOE OSTI · 1310201

Materials Data on ZrZn3 by Materials Project

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Abstract

Zn3Zr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Zn atoms to form a mixture of face and corner-sharing ZrZn12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Zr–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 Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å.

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36 MATERIALS SCIENCEcrystal structureZn-ZrZrZn3

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2020-07-23. Materials Data on ZrZn3 by Materials Project. https://doi.org/10.17188/1310201

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