Nd3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(3), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Nd(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(1) atoms.
Nd3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. All Nd(1)-Ni(1) bond lengths are 3.30 Å. All Nd(1)-Ni(2) bond lengths are 3.14 Å. All Nd(1)-Ni(3) bond lengths are 2.90 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. All Nd(2)-Ni(1) bond lengths are 2.90 Å. All Nd(2)-B(1) bond lengths are 2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(3), and two equivalent B(1) atoms. Both Ni(1)-Ni(3) bond lengths are 2.50 Å. Both Ni(1)-B(1) bond lengths are 2.05 Å. In the second Ni site, Ni(2) is bonded to four equivalent Nd(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. All Ni(2)-Ni(2) bond lengths are 2.51 Å. All Ni(2)-Ni(3) bond lengths are 2.45 Å. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(1) atoms.