Nd3Co13B2 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 Co(1), six equivalent Co(2), and six equivalent Co(3) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1) and six equivalent B(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Co(3), and two equivalent B(1) atoms. In the second Co site, Co(2) is bonded to four equivalent Nd(1), four equivalent Co(2), and four equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNd4Co8 cuboctahedra. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and three equivalent Co(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2) and six equivalent Co(1) atoms.
Nd3Co13B2 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 Co(1), six equivalent Co(2), and six equivalent Co(3) atoms. All Nd(1)-Co(1) bond lengths are 3.25 Å. All Nd(1)-Co(2) bond lengths are 3.17 Å. All Nd(1)-Co(3) bond lengths are 2.93 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1) and six equivalent B(1) atoms. All Nd(2)-Co(1) bond lengths are 2.92 Å. All Nd(2)-B(1) bond lengths are 2.93 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Co(3), and two equivalent B(1) atoms. Both Co(1)-Co(3) bond lengths are 2.46 Å. Both Co(1)-B(1) bond lengths are 2.06 Å. In the second Co site, Co(2) is bonded to four equivalent Nd(1), four equivalent Co(2), and four equivalent Co(3) atoms to form a mixture of face, corner, and edge-sharing CoNd4Co8 cuboctahedra. All Co(2)-Co(2) bond lengths are 2.54 Å. All Co(2)-Co(3) bond lengths are 2.45 Å. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and three equivalent Co(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2) and six equivalent Co(1) atoms.