TaNiB2 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(2), and five equivalent B(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Ta(1), two equivalent B(1), and three 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 five equivalent Ta(1), two equivalent Ni(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), three equivalent Ni(1), and two equivalent B(1) atoms.
TaNiB2 crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(2), and five equivalent B(1) atoms. All Ta(1)-Ni(1) bond lengths are 2.69 Å. There are a spread of Ta(1)-B(2) bond distances ranging from 2.40-2.46 Å. There are a spread of Ta(1)-B(1) bond distances ranging from 2.42-2.53 Å. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Ta(1), two equivalent B(1), and three equivalent B(2) atoms. There is one shorter (2.02 Å) and one longer (2.04 Å) Ni(1)-B(1) bond length. There is one shorter (2.12 Å) and two longer (2.15 Å) Ni(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to five equivalent Ta(1), two equivalent Ni(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), three equivalent Ni(1), and two equivalent B(1) atoms.