Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Tb site, Tb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Tb(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiTb4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Tb(1), two equivalent Tb(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Tb(1) and six equivalent Ni(3) atoms.
Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. All Tb(1)-Ni(3) bond lengths are 2.87 Å. All Tb(1)-B(1) bond lengths are 2.85 Å. In the second Tb site, Tb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. All Tb(2)-Ni(1) bond lengths are 3.10 Å. All Tb(2)-Ni(2) bond lengths are 2.85 Å. All Tb(2)-Ni(3) bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Tb(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiTb4Ni8 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.47 Å. All Ni(1)-Ni(2) bond lengths are 2.44 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. All Ni(2)-Ni(3) bond lengths are 2.48 Å. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Tb(1), two equivalent Tb(2), two equivalent Ni(2), and two equivalent B(1) atoms. Both Ni(3)-B(1) bond lengths are 2.04 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Tb(1) and six equivalent Ni(3) atoms.