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DyFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Dy–Fe bond lengths are 3.01 Å. Fe is bonded to six equivalent Dy and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeDy6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å.
Fe5Dy crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.89 Å) and twelve longer (3.19 Å) Dy–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Dy and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeDy4Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Fe atoms.
Dy2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.60 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.
Dy6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.89–3.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Dy and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded to four equivalent Dy and eight Fe atoms to form a mixture of face and corner-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Dy and ten Fe atoms. All Fe–Fe bond lengths are 2.93 Å.
Dy2Fe17 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 12-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.