Nd2Co5B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to one Nd(2), three equivalent Nd(1), three equivalent Co(1), and nine equivalent Co(3) atoms. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to one Nd(1), one Nd(2), six equivalent Co(2), six equivalent Co(3), three equivalent B(1), and three equivalent B(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Nd(1) and six equivalent Co(3) atoms to form edge-sharing CoNd6Co6 cuboctahedra. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to four equivalent Nd(2), two equivalent B(1), and two equivalent B(2) atoms. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Nd(2), three equivalent Nd(1), one Co(1), one B(1), and one B(2) atom. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Nd(2), three equivalent Co(2), and three equivalent Co(3) atoms. In the second B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2), three equivalent Co(2), and three equivalent Co(3) atoms.
Nd2Co5B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to one Nd(2), three equivalent Nd(1), three equivalent Co(1), and nine equivalent Co(3) atoms. The Nd(1)-Nd(2) bond length is 3.09 Å. All Nd(1)-Nd(1) bond lengths are 3.11 Å. All Nd(1)-Co(1) bond lengths are 3.02 Å. There are three shorter (3.03 Å) and six longer (3.13 Å) Nd(1)-Co(3) bond lengths. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to one Nd(1), one Nd(2), six equivalent Co(2), six equivalent Co(3), three equivalent B(1), and three equivalent B(2) atoms. The Nd(2)-Nd(2) bond length is 3.03 Å. All Nd(2)-Co(2) bond lengths are 3.00 Å. All Nd(2)-Co(3) bond lengths are 2.91 Å. All Nd(2)-B(1) bond lengths are 2.99 Å. All Nd(2)-B(2) bond lengths are 2.99 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Nd(1) and six equivalent Co(3) atoms to form edge-sharing CoNd6Co6 cuboctahedra. All Co(1)-Co(3) bond lengths are 2.61 Å. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to four equivalent Nd(2), two equivalent B(1), and two equivalent B(2) atoms. Both Co(2)-B(1) bond lengths are 2.08 Å. Both Co(2)-B(2) bond lengths are 2.12 Å. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Nd(2), three equivalent Nd(1), one Co(1), one B(1), and one B(2) atom. The Co(3)-B(1) bond length is 2.02 Å. The Co(3)-B(2) bond length is 2.04 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Nd(2), three equivalent Co(2), and three equivalent Co(3) atoms. In the second B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(2), three equivalent Co(2), and three equivalent Co(3) atoms.