Materials Data on B4Mo by Materials Project
MoB4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.34 Å. In the second Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form edge-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.18 Å. B+1.50- is bonded in a 7-coordinate geometry to three Mo6+ and four equivalent B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–2.22 Å.