PrNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(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 Pr site, Pr(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 12-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Ni(1), 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 Pr(1), two equivalent Pr(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 Pr(1), two equivalent Pr(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms.
PrNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. All Pr(1)-Ni(1) bond lengths are 3.09 Å. All Pr(1)-B(1) bond lengths are 2.92 Å. There are four shorter (2.84 Å) and four longer (2.93 Å) Pr(1)-B(2) bond lengths. In the second Pr site, Pr(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. All Pr(2)-Ni(1) bond lengths are 3.02 Å. All Pr(2)-B(1) bond lengths are 2.90 Å. All Pr(2)-B(2) bond lengths are 2.86 Å. Ni(1) is bonded in a 12-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Ni(1), two equivalent B(1), and four equivalent B(2) atoms. Both Ni(1)-Ni(1) bond lengths are 2.47 Å. Both Ni(1)-B(1) bond lengths are 2.11 Å. All Ni(1)-B(2) bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (1.74 Å) and one longer (1.79 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 Pr(1), two equivalent Pr(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. The B(2)-B(2) bond length is 1.75 Å.