Materials Data on Fe3Au by Materials Project
Fe3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and four equivalent Au atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.88 Å. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Au bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to eight equivalent Fe and four equivalent Au atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Au bond lengths. Au is bonded to twelve Fe atoms to form a mixture of face and corner-sharing AuFe12 cuboctahedra.
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