Nd3Co11B4 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 20-coordinate geometry to one Nd(1), one Nd(2), six equivalent Co(1), six equivalent Co(2), and six equivalent B(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent Nd(1) and six equivalent Co(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted square co-planar geometry to four equivalent Nd(1) and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Co(3), and two equivalent B(1) atoms. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Co(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and three equivalent Co(2) atoms.
Nd3Co11B4 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 20-coordinate geometry to one Nd(1), one Nd(2), six equivalent Co(1), six equivalent Co(2), and six equivalent B(1) atoms. The Nd(1)-Nd(1) bond length is 3.10 Å. The Nd(1)-Nd(2) bond length is 3.32 Å. All Nd(1)-Co(1) bond lengths are 3.00 Å. All Nd(1)-Co(2) bond lengths are 2.89 Å. All Nd(1)-B(1) bond lengths are 2.96 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent Nd(1) and six equivalent Co(3) atoms. All Nd(2)-Co(3) bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted square co-planar geometry to four equivalent Nd(1) and four equivalent B(1) atoms. All Co(1)-B(1) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Co(3), and two equivalent B(1) atoms. Both Co(2)-Co(3) bond lengths are 2.48 Å. Both Co(2)-B(1) bond lengths are 2.05 Å. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Co(2) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and three equivalent Co(2) atoms.