DyFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Dy site, Dy(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Dy(2), three equivalent Dy(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeDy5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Dy6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Dy5Fe7 cuboctahedra, faces with three equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Dy5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Dy(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Dy(1) and six equivalent Fe(1) atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with six equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Dy5Fe7 cuboctahedra.
DyFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. All Dy(1)-Fe(3) bond lengths are 3.04 Å. There are six shorter (2.98 Å) and three longer (3.08 Å) Dy(1)-Fe(1) bond lengths. In the second Dy site, Dy(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. All Dy(2)-Fe(2) bond lengths are 2.98 Å. All Dy(2)-Fe(1) bond lengths are 3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Dy(2), three equivalent Dy(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeDy5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Dy6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Dy5Fe7 cuboctahedra, faces with three equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Dy5Fe7 cuboctahedra. The Fe(1)-Fe(3) bond length is 2.56 Å. There is one shorter (2.45 Å) and one longer (2.47 Å) Fe(1)-Fe(2) bond length. There are two shorter (2.57 Å) and two longer (2.60 Å) Fe(1)-Fe(1) bond lengths. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Dy(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Dy(1) and six equivalent Fe(1) atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with six equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Dy5Fe7 cuboctahedra.