NbCoB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent B(2) and five equivalent B(1) atoms. Co(1) is bonded in a 5-coordinate geometry to 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 Nb(1), two equivalent Co(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Co(1), and two equivalent B(1) atoms.
NbCoB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent B(2) and five equivalent B(1) atoms. There is one shorter (2.44 Å) and three longer (2.46 Å) Nb(1)-B(2) bond lengths. There are a spread of Nb(1)-B(1) bond distances ranging from 2.41-2.54 Å. Co(1) is bonded in a 5-coordinate geometry to two equivalent B(1) and three equivalent B(2) atoms. There is one shorter (1.99 Å) and one longer (2.04 Å) Co(1)-B(1) bond length. There are two shorter (2.07 Å) and one longer (2.09 Å) Co(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to five equivalent Nb(1), two equivalent Co(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 1.87 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Co(1), and two equivalent B(1) atoms.