MoB4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 14-coordinate geometry to two equivalent B(2) and twelve equivalent B(1) atoms. In the second Mo site, Mo(2) is bonded to twelve equivalent B(1) atoms to form face-sharing MoB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent B(2), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Mo(1), one B(2), and six equivalent B(1) atoms.
MoB4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 14-coordinate geometry to two equivalent B(2) and twelve equivalent B(1) atoms. Both Mo(1)-B(2) bond lengths are 2.42 Å. All Mo(1)-B(1) bond lengths are 2.41 Å. In the second Mo site, Mo(2) is bonded to twelve equivalent B(1) atoms to form face-sharing MoB12 cuboctahedra. All Mo(2)-B(1) bond lengths are 2.42 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(1), two equivalent Mo(2), two equivalent B(2), and three equivalent B(1) atoms. Both B(1)-B(2) bond lengths are 1.93 Å. There is one shorter (1.74 Å) and two longer (1.79 Å) B(1)-B(1) bond lengths. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Mo(1), one B(2), and six equivalent B(1) atoms. The B(2)-B(2) bond length is 1.69 Å.