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MoB is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.52 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Mo3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.88 Å.
MoB2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo6+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Mo–B bond distances ranging from 2.22–2.38 Å. There are two inequivalent B3- sites. In the first B3- site, 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. In the second B3- site, B3- is bonded in a 7-coordinate geometry to four equivalent Mo6+ and three equivalent B3- atoms. All B–B bond lengths are 1.86 Å.
Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.65 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 3-coordinate geometry to six equivalent Mo+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.78 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent Mo+4.50+ and six B+1.80- atoms. There is three shorter (1.82 Å) and three longer (1.94 Å) B–B bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted hexagonal planar geometry to six equivalent Mo+4.50+ and six equivalent B+1.80- atoms.
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.
MoB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.53 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Mo3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å.
Mo3B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mo–B bond lengths are 2.45 Å. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Mo–B bond lengths. B3- is bonded in a 9-coordinate geometry to eight Mo2+ and one B3- atom. The B–B bond length is 1.92 Å.
MoB3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo3+ is bonded to twelve equivalent B1- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are six shorter (2.34 Å) and six longer (2.35 Å) Mo–B bond lengths. B1- is bonded in a 3-coordinate geometry to four equivalent Mo3+ and three equivalent B1- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) B–B bond length.