Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. In the second Yb site, Yb(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 in a distorted L-shaped geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Ni(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded to four equivalent Yb(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Yb(1) and six equivalent Ni(1) atoms.
Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. All Yb(1)-Ni(1) bond lengths are 2.81 Å. All Yb(1)-B(1) bond lengths are 2.80 Å. In the second Yb site, Yb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. All Yb(2)-Ni(1) bond lengths are 3.19 Å. All Yb(2)-Ni(2) bond lengths are 2.81 Å. All Yb(2)-Ni(3) bond lengths are 3.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Ni(2), and two equivalent B(1) atoms. Both Ni(1)-Ni(2) bond lengths are 2.44 Å. Both Ni(1)-B(1) bond lengths are 1.99 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. All Ni(2)-Ni(3) bond lengths are 2.38 Å. In the third Ni site, Ni(3) is bonded to four equivalent Yb(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. All Ni(3)-Ni(3) bond lengths are 2.43 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Yb(1) and six equivalent Ni(1) atoms.