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DOE OSTI · 1683887

Materials Data on Zn9Fe4 by Materials Project

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Abstract

Fe4Zn9 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Fe and nine Zn atoms to form a mixture of face and corner-sharing FeZn9Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Zn bond distances ranging from 2.63–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. All Fe–Fe bond lengths are 2.62 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Fe–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.

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36 MATERIALS SCIENCEcrystal structureFe-ZnZn9Fe4

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2020-04-30. Materials Data on Zn9Fe4 by Materials Project. https://doi.org/10.17188/1683887

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