Mo2BC crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one B(1) and five equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing MoBC5 square pyramids. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to six equivalent B(1) and one C(1) atom. B(1) is bonded in a 9-coordinate geometry to one Mo(1), six equivalent Mo(2), and two equivalent B(1) atoms. C(1) is bonded to one Mo(2) and five equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°.
Mo2BC crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one B(1) and five equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing MoBC5 square pyramids. The Mo(1)-B(1) bond length is 2.76 Å. There is one shorter (2.16 Å) and four longer (2.19 Å) Mo(1)-C(1) bond lengths. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to six equivalent B(1) and one C(1) atom. There are four shorter (2.32 Å) and two longer (2.34 Å) Mo(2)-B(1) bond lengths. The Mo(2)-C(1) bond length is 2.09 Å. B(1) is bonded in a 9-coordinate geometry to one Mo(1), six equivalent Mo(2), and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 1.82 Å. C(1) is bonded to one Mo(2) and five equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°.