YbNiB4 crystallizes in the orthorhombic Pbam space group. Yb(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 Yb(1), two equivalent Ni(1), one B(3), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Yb(1), two equivalent Ni(1), one B(4), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Ni(1), one B(1), 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 Yb(1), two equivalent Ni(1), one B(2), one B(3), and one B(4) atom.
YbNiB4 crystallizes in the orthorhombic Pbam space group. Yb(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 Yb(1)-B(3) bond lengths are 2.56 Å. There are two shorter (2.62 Å) and two longer (2.71 Å) Yb(1)-B(1) bond lengths. There are two shorter (2.67 Å) and two longer (2.69 Å) Yb(1)-B(2) bond lengths. There are two shorter (2.67 Å) and two longer (2.68 Å) Yb(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 2.24 Å. Both Ni(1)-B(2) bond lengths are 2.18 Å. Both Ni(1)-B(4) bond lengths are 2.24 Å. There are two shorter (2.28 Å) and two longer (2.29 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 Yb(1), two equivalent Ni(1), one B(3), and two equivalent B(2) atoms. The B(1)-B(3) bond length is 1.72 Å. There is one shorter (1.78 Å) and one longer (1.84 Å) B(1)-B(2) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Yb(1), two equivalent Ni(1), one B(4), and two equivalent B(1) atoms. The B(2)-B(4) bond length is 1.79 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Ni(1), one B(1), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.70 Å. The B(3)-B(4) bond length is 1.72 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Yb(1), two equivalent Ni(1), one B(2), one B(3), and one B(4) atom. The B(4)-B(4) bond length is 1.80 Å.