MoB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mo6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. B3- is bonded in a 3-coordinate geometry to six equivalent Mo6+ and three equivalent B3- atoms. All B–B bond lengths are 1.75 Å.