Nd2Fe15Co2H3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1), one Co(1), and three equivalent H(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), four equivalent Fe(2), four equivalent Fe(3), and two equivalent Co(1) atoms to form FeNd2Fe8Co2 cuboctahedra that share corners with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, faces with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, and faces with four equivalent H(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Co(1), and one H(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(1), one Co(1), and one H(1) atom. Co(1) is bonded in a 14-coordinate geometry to one Nd(1), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and one Co(1) atom. H(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form HNd2Fe4 octahedra that share corners with two equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, corners with four equivalent H(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
Nd2Fe15Co2H3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1), one Co(1), and three equivalent H(1) atoms. All Nd(1)-Fe(1) bond lengths are 3.31 Å. The Nd(1)-Co(1) bond length is 3.08 Å. All Nd(1)-H(1) bond lengths are 2.49 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), four equivalent Fe(2), four equivalent Fe(3), and two equivalent Co(1) atoms to form FeNd2Fe8Co2 cuboctahedra that share corners with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, faces with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, and faces with four equivalent H(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. All Fe(1)-Fe(2) bond lengths are 2.42 Å. All Fe(1)-Fe(3) bond lengths are 2.47 Å. Both Fe(1)-Co(1) bond lengths are 2.65 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Co(1), and one H(1) atom. Both Fe(2)-Co(1) bond lengths are 2.70 Å. The Fe(2)-H(1) bond length is 1.87 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(1), one Co(1), and one H(1) atom. The Fe(3)-Co(1) bond length is 2.64 Å. The Fe(3)-H(1) bond length is 1.93 Å. Co(1) is bonded in a 14-coordinate geometry to one Nd(1), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and one Co(1) atom. The Co(1)-Co(1) bond length is 2.31 Å. H(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form HNd2Fe4 octahedra that share corners with two equivalent Fe(1)Nd2Fe8Co2 cuboctahedra, corners with four equivalent H(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(1)Nd2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.