CeNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Ce site, Ce(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent B(1), and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms.
CeNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. All Ce(1)-Ni(1) bond lengths are 3.10 Å. All Ce(1)-B(1) bond lengths are 2.84 Å. There are four shorter (2.82 Å) and four longer (2.89 Å) Ce(1)-B(2) bond lengths. In the second Ce site, Ce(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. All Ce(2)-Ni(1) bond lengths are 2.98 Å. All Ce(2)-B(1) bond lengths are 2.87 Å. All Ce(2)-B(2) bond lengths are 2.82 Å. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent B(1), and four equivalent B(2) atoms. Both Ni(1)-B(1) bond lengths are 2.11 Å. All Ni(1)-B(2) bond lengths are 2.21 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (1.70 Å) and one longer (1.76 Å) B(1)-B(1) bond length. Both B(1)-B(2) bond lengths are 1.76 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. The B(2)-B(2) bond length is 1.70 Å.