Materials Data on Dy2Al2Fe15 by Materials Project

Abstract

Dy2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. Both Dy–Al bond lengths are 2.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. The Fe–Al bond length is 2.62 Å. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-two FeDy3AlFe8 cuboctahedra, edges with ten FeDy2Al2Fe8 cuboctahedra, and faces with eighteen FeDy3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.57 Å. In the fifth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the seventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 3-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.