Materials Data on Dy2Nb2Fe15 by Materials Project
Dy2Nb2Fe15 crystallizes in the hexagonal P6_3/mmc 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 2.93–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Nb and eighteen Fe atoms. Both Dy–Nb bond lengths are 2.96 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.25 Å. Nb is bonded in a 3-coordinate geometry to one Dy, one Nb, and twelve Fe atoms. The Nb–Nb bond length is 2.58 Å. There are a spread of Nb–Fe bond distances ranging from 2.60–2.91 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent Nb, and eight Fe atoms to form distorted FeDy2Nb2Fe8 cuboctahedra that share corners with twenty-two FeDy2Nb2Fe8 cuboctahedra, edges with ten FeDy3NbFe8 cuboctahedra, and faces with eighteen FeDy2Nb2Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.51 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two Dy, two equivalent Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Nb2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to three Dy, one Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3NbFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å.