NdNi4B 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 twelve equivalent Ni(2) and six equivalent B(1) atoms. In the second Nd site, Nd(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and six equivalent Ni(2) atoms.
NdNi4B 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 twelve equivalent Ni(2) and six equivalent B(1) atoms. All Nd(1)-Ni(2) bond lengths are 2.89 Å. All Nd(1)-B(1) bond lengths are 2.90 Å. In the second Nd site, Nd(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. All Nd(2)-Ni(1) bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(2) atoms. All Ni(1)-Ni(2) bond lengths are 2.49 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Ni(1), and two equivalent B(1) atoms. Both Ni(2)-B(1) bond lengths are 2.04 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and six equivalent Ni(2) atoms.