Co(MoB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to three equivalent Co(1), two equivalent B(2), and four equivalent B(1) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(1) atoms. Co(1) is bonded in a 4-coordinate geometry to six equivalent Mo(1) and four 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 two equivalent Mo(2), four equivalent Mo(1), two equivalent Co(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), and two equivalent B(1) atoms.
Co(MoB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to three equivalent Co(1), two equivalent B(2), and four equivalent B(1) atoms. There are two shorter (2.65 Å) and one longer (2.69 Å) Mo(1)-Co(1) bond length. Both Mo(1)-B(2) bond lengths are 2.30 Å. There are a spread of Mo(1)-B(1) bond distances ranging from 2.32-2.51 Å. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(1) atoms. There are two shorter (2.34 Å) and one longer (2.48 Å) Mo(2)-B(2) bond length. All Mo(2)-B(1) bond lengths are 2.34 Å. Co(1) is bonded in a 4-coordinate geometry to six equivalent Mo(1) and four equivalent B(1) atoms. All Co(1)-B(1) bond lengths are 2.05 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), two equivalent Co(1), and one B(2) atom. The B(1)-B(2) bond length is 1.88 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), and two equivalent B(1) atoms.