CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms.
CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. Both Ce(1)-Ni(1) bond lengths are 2.98 Å. All Ce(1)-Ni(2) bond lengths are 2.86 Å. All Ce(1)-B(2) bond lengths are 2.89 Å. There are four shorter (2.95 Å) and four longer (3.20 Å) Ce(1)-B(1) bond lengths. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. All Ce(2)-Ni(2) bond lengths are 2.86 Å. All Ce(2)-B(2) bond lengths are 2.97 Å. All Ce(2)-B(1) bond lengths are 2.81 Å. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. All Ce(3)-Ni(1) bond lengths are 3.22 Å. All Ce(3)-Ni(2) bond lengths are 2.96 Å. All Ce(3)-B(2) bond lengths are 2.94 Å. All Ce(3)-B(1) bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. Both Ni(1)-Ni(2) bond lengths are 2.47 Å. Both Ni(1)-B(1) bond lengths are 2.14 Å. Both Ni(1)-B(2) bond lengths are 2.07 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. The Ni(2)-B(2) bond length is 1.98 Å. Both Ni(2)-B(1) bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. Both B(2)-B(1) bond lengths are 1.74 Å. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B(1)-B(1) bond length.