SmNi4B 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 distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sm(1), three equivalent Ni(1), and six equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Ni(2) atoms.
SmNi4B 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 distorted hexagonal planar geometry to six equivalent Ni(1) atoms. All Sm(1)-Ni(1) bond lengths are 2.92 Å. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. All Sm(2)-Ni(2) bond lengths are 2.92 Å. All Sm(2)-B(1) bond lengths are 2.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sm(1), three equivalent Ni(1), and six equivalent Ni(2) atoms. All Ni(1)-Ni(1) bond lengths are 2.92 Å. All Ni(1)-Ni(2) bond lengths are 2.53 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. Both Ni(2)-B(1) bond lengths are 2.06 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Ni(2) atoms.