SmCo3NiB crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1) and six equivalent B(1) atoms. Co(1) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Sm(1) and six equivalent Co(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms.
SmCo3NiB crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. All Sm(1)-Ni(1) bond lengths are 2.90 Å. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1) and six equivalent B(1) atoms. All Sm(2)-Co(1) bond lengths are 2.90 Å. All Sm(2)-B(1) bond lengths are 2.90 Å. Co(1) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. Both Co(1)-Ni(1) bond lengths are 2.46 Å. Both Co(1)-B(1) bond lengths are 2.05 Å. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Sm(1) and six equivalent Co(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms.