Ba(NiB)2 crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Ba(1), three equivalent Ni(2), five equivalent Ni(1), two equivalent B(1), and three equivalent B(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to five equivalent Ba(1) and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ni(2), one B(1), and one B(2) atom. In the second B site, B(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), two equivalent Ni(1), two equivalent Ni(2), and one B(1) atom.
Ba(NiB)2 crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Ba(1), three equivalent Ni(2), five equivalent Ni(1), two equivalent B(1), and three equivalent B(2) atoms. There are two shorter (3.24 Å) and one longer (3.31 Å) Ba(1)-Ba(1) bond length. There is one shorter (3.23 Å) and two longer (3.53 Å) Ba(1)-Ni(2) bond lengths. There are a spread of Ba(1)-Ni(1) bond distances ranging from 2.90-3.79 Å. There is one shorter (2.85 Å) and one longer (2.90 Å) Ba(1)-B(1) bond length. There is one shorter (3.05 Å) and two longer (3.33 Å) Ba(1)-B(2) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to five equivalent Ba(1) and two equivalent B(2) atoms. Both Ni(1)-B(2) bond lengths are 2.06 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1), two equivalent B(1), and two equivalent B(2) atoms. Both Ni(2)-B(1) bond lengths are 2.05 Å. Both Ni(2)-B(2) bond lengths are 2.05 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ni(2), one B(1), and one B(2) atom. The B(1)-B(1) bond length is 1.65 Å. The B(1)-B(2) bond length is 1.77 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), two equivalent Ni(1), two equivalent Ni(2), and one B(1) atom.