ScNiB4 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded in a 14-coordinate geometry to two equivalent B(3), four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(4), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ni(1), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ni(1), one B(1), one B(2), and one B(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Ni(1), one B(2), one B(3), and one B(4) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ni(1), one B(3), and two equivalent B(1) atoms.
ScNiB4 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded in a 14-coordinate geometry to two equivalent B(3), four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. Both Sc(1)-B(3) bond lengths are 2.48 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc(1)-B(1) bond lengths. There are two shorter (2.58 Å) and two longer (2.61 Å) Sc(1)-B(2) bond lengths. There are two shorter (2.53 Å) and two longer (2.65 Å) Sc(1)-B(4) bond lengths. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(4), and four equivalent B(3) atoms. Both Ni(1)-B(1) bond lengths are 2.15 Å. Both Ni(1)-B(2) bond lengths are 2.19 Å. Both Ni(1)-B(4) bond lengths are 2.20 Å. There are two shorter (2.22 Å) and two longer (2.24 Å) Ni(1)-B(3) 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 Sc(1), two equivalent Ni(1), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.78 Å. There is one shorter (1.74 Å) and one longer (1.79 Å) B(1)-B(4) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ni(1), one B(1), one B(2), and one B(3) atom. The B(2)-B(2) bond length is 1.71 Å. The B(2)-B(3) bond length is 1.71 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Ni(1), one B(2), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.73 Å. The B(3)-B(4) bond length is 1.71 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ni(1), one B(3), and two equivalent B(1) atoms.