NbNiB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(1), and five equivalent B(2) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1), two equivalent B(2), and three equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Ni(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to five equivalent Nb(1), two equivalent Ni(1), and two equivalent B(1) atoms.
NbNiB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(1), and five equivalent B(2) atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Nb(1)-Ni(1) bond lengths. There are a spread of Nb(1)-B(1) bond distances ranging from 2.41-2.47 Å. There are a spread of Nb(1)-B(2) bond distances ranging from 2.43-2.56 Å. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1), two equivalent B(2), and three equivalent B(1) atoms. There is one shorter (2.03 Å) and one longer (2.07 Å) Ni(1)-B(2) bond length. There is one shorter (2.15 Å) and two longer (2.16 Å) Ni(1)-B(1) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Ni(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.81 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to five equivalent Nb(1), two equivalent Ni(1), and two equivalent B(1) atoms.