Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), six equivalent Fe(2), and three equivalent N(1) atoms. In the third Dy site, Dy(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), six equivalent Fe(2), and three equivalent N(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Dy(2), one Fe(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded to two Dy(2,2); two equivalent Fe(1); four equivalent Fe(3); and four equivalent Fe(4) atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Dy2Fe10 cuboctahedra, corners with two equivalent N(1)Dy2Fe4 octahedra, faces with six equivalent Fe(2)Dy2Fe10 cuboctahedra, and faces with four equivalent N(1)Dy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(2), and one N(1) atom. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Fe(1), two equivalent Fe(2), and one N(1) atom. N(1) is bonded to one Dy(1), one Dy(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form NDy2Fe4 octahedra that share corners with two equivalent Fe(2)Dy2Fe10 cuboctahedra, corners with four equivalent N(1)Dy2Fe4 octahedra, and faces with four equivalent Fe(2)Dy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Dy(1)-N(1) bond lengths are 2.46 Å. In the second Dy site, Dy(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), six equivalent Fe(2), and three equivalent N(1) atoms. Both Dy(2)-Fe(1) bond lengths are 3.00 Å. All Dy(2)-Fe(2) bond lengths are 3.26 Å. All Dy(2)-N(1) bond lengths are 2.53 Å. In the third Dy site, Dy(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1), six equivalent Fe(2), and three equivalent N(1) atoms. Both Dy(2)-Fe(1) bond lengths are 3.00 Å. All Dy(2)-Fe(2) bond lengths are 3.26 Å. All Dy(2)-N(1) bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Dy(2), one Fe(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. The Fe(1)-Fe(1) bond length is 2.38 Å. All Fe(1)-Fe(2) bond lengths are 2.65 Å. All Fe(1)-Fe(4) bond lengths are 2.68 Å. All Fe(1)-Fe(3) bond lengths are 2.72 Å. In the second Fe site, Fe(2) is bonded to two Dy(2,2); two equivalent Fe(1); four equivalent Fe(3); and four equivalent Fe(4) atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Dy2Fe10 cuboctahedra, corners with two equivalent N(1)Dy2Fe4 octahedra, faces with six equivalent Fe(2)Dy2Fe10 cuboctahedra, and faces with four equivalent N(1)Dy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. All Fe(2)-Fe(3) bond lengths are 2.47 Å. All Fe(2)-Fe(4) bond lengths are 2.48 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(2), and one N(1) atom. The Fe(3)-N(1) bond length is 1.87 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Fe(1), two equivalent Fe(2), and one N(1) atom. The Fe(4)-N(1) bond length is 1.93 Å. N(1) is bonded to one Dy(1), one Dy(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form NDy2Fe4 octahedra that share corners with two equivalent Fe(2)Dy2Fe10 cuboctahedra, corners with four equivalent N(1)Dy2Fe4 octahedra, and faces with four equivalent Fe(2)Dy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.