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DOE OSTI · 1665343

Materials Data on ZrCo3 by Materials Project

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Abstract

ZrCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Co atoms to form a mixture of face and corner-sharing ZrCo12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.70 Å) Zr–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Zr and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.93 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Co atoms.

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36 MATERIALS SCIENCECo-Zrcrystal structureZrCo3

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2020-07-23. Materials Data on ZrCo3 by Materials Project. https://doi.org/10.17188/1665343

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