Materials Data on ScFe3 by Materials Project

ScFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve Fe atoms to form a mixture of corner and face-sharing ScFe12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.80 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Sc and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–3.05 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Fe atoms.