Nd2Fe17N3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a trigonal planar geometry to one Fe(1), three 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 Nd(1), 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 equivalent Nd(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(4) atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with four equivalent Fe(2)Nd2Fe10 cuboctahedra, and faces with four equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. 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 two equivalent Nd(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form NNd2Fe4 octahedra that share corners with two equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent N(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(2)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
Nd2Fe17N3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a trigonal planar geometry to one Fe(1), three equivalent Fe(2), and three equivalent N(1) atoms. The Nd(1)-Fe(1) bond length is 3.14 Å. All Nd(1)-Fe(2) bond lengths are 3.37 Å. All Nd(1)-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 Nd(1), 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 2.35 Å. All Fe(1)-Fe(2) bond lengths are 2.68 Å. All Fe(1)-Fe(4) bond lengths are 2.66 Å. All Fe(1)-Fe(3) bond lengths are 2.74 Å. In the second Fe site, Fe(2) is bonded to two equivalent Nd(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(4) atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with four equivalent Fe(2)Nd2Fe10 cuboctahedra, and faces with four equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. All Fe(2)-Fe(3) bond lengths are 2.46 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 1.90 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 1.92 Å. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form NNd2Fe4 octahedra that share corners with two equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent N(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(2)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.