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DOE OSTI · 1718067

Materials Data on ZrNbFe4 by Materials Project

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Abstract

ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Fe atoms. All Zr–Nb bond lengths are 3.01 Å. All Zr–Fe bond lengths are 2.88 Å. Nb is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Nb–Fe bond lengths are 2.88 Å. Fe is bonded to three equivalent Zr, three equivalent Nb, and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeZr3Nb3Fe6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.46 Å) Fe–Fe bond lengths.

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36 MATERIALS SCIENCEcrystal structureFe-Nb-ZrZrNbFe4

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2020-06-05. Materials Data on ZrNbFe4 by Materials Project. https://doi.org/10.17188/1718067

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