Materials Data on TbDy3Fe8 by Materials Project

Abstract

Dy3TbFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Fe atoms. All Dy–Dy bond lengths are 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Fe atoms. The Dy–Tb bond length is 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Fe atoms. All Dy–Tb bond lengths are 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Fe atoms. All Tb–Fe bond lengths are 3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, two equivalent Tb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeTb2Dy4Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to five Dy, one Tb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeTbDy5Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the third Fe site, Fe is bonded to three equivalent Dy, three equivalent Tb, and six Fe atoms to form FeTb3Dy3Fe6 cuboctahedra that share corners with eighteen FeTb2Dy4Fe6 cuboctahedra, edges with six equivalent FeTb3Dy3Fe6 cuboctahedra, and faces with eighteen FeTb2Dy4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Dy and six Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with eighteen FeTb2Dy4Fe6 cuboctahedra, edges with six equivalent FeDy6Fe6 cuboctahedra, and faces with eighteen FeTb2Dy4Fe6 cuboctahedra.