Materials Data on DyFe3 by Materials Project

Abstract

DyFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.07 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.23 Å) Dy–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Dy and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeDy5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Dy and six equivalent Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent FeDy5Fe7 cuboctahedra, edges with six equivalent FeDy6Fe6 cuboctahedra, and faces with eighteen equivalent FeDy5Fe7 cuboctahedra.