Materials Data on SmFe3 by Materials Project

Abstract

SmFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.11 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.99 Å) and twelve longer (3.25 Å) Sm–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of corner, edge, and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Sm and six equivalent Fe atoms to form FeSm6Fe6 cuboctahedra that share corners with twelve equivalent FeSm5Fe7 cuboctahedra, edges with six equivalent FeSm6Fe6 cuboctahedra, and faces with eighteen equivalent FeSm5Fe7 cuboctahedra.