LuNiB4 crystallizes in the orthorhombic Pbam space group. Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(4), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Ni(1), one B(1), one B(2), and one B(4) atom.
LuNiB4 crystallizes in the orthorhombic Pbam space group. Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Both Lu(1)-B(4) bond lengths are 2.53 Å. There are two shorter (2.63 Å) and two longer (2.66 Å) Lu(1)-B(1) bond lengths. There are two shorter (2.60 Å) and two longer (2.69 Å) Lu(1)-B(2) bond lengths. There are two shorter (2.63 Å) and two longer (2.67 Å) Lu(1)-B(3) bond lengths. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. Both Ni(1)-B(1) bond lengths are 2.23 Å. Both Ni(1)-B(2) bond lengths are 2.23 Å. Both Ni(1)-B(3) bond lengths are 2.19 Å. There are two shorter (2.26 Å) and two longer (2.27 Å) Ni(1)-B(4) bond lengths. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), one B(3), and one B(4) atom. The B(1)-B(1) bond length is 1.76 Å. The B(1)-B(3) bond length is 1.79 Å. The B(1)-B(4) bond length is 1.72 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(4), and two equivalent B(3) atoms. The B(2)-B(4) bond length is 1.72 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) B(2)-B(3) bond length. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Ni(1), one B(1), one B(2), and one B(4) atom. The B(4)-B(4) bond length is 1.71 Å.