The crystal structure described by MoB4 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to twelve equivalent B(1) atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. In the second Mo site, Mo(2) is bonded to twelve equivalent B(1) atoms to form edge-sharing MoB12 cuboctahedra. B(1) is bonded in a 7-coordinate geometry to one Mo(2), two equivalent Mo(1), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_B4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   5.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.155
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  B  B0  1  0.660  0.000  0.285  1.0
  B  B1  1  0.000  0.660  0.285  1.0
  B  B2  1  0.340  0.340  0.285  1.0
  B  B3  1  0.000  0.340  0.285  1.0
  B  B4  1  0.340  0.000  0.285  1.0
  B  B5  1  0.660  0.660  0.285  1.0
  B  B6  1  0.000  0.340  0.715  1.0
  B  B7  1  0.660  0.660  0.715  1.0
  B  B8  1  0.340  0.000  0.715  1.0
  B  B9  1  0.660  0.000  0.715  1.0
  B  B10  1  0.340  0.340  0.715  1.0
  B  B11  1  0.000  0.660  0.715  1.0
  Mo  Mo12  1  0.667  0.333  0.000  1.0
  Mo  Mo13  1  0.000  0.000  0.500  1.0
  Mo  Mo14  1  0.333  0.667  0.000  1.0
[/CIF]
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The crystal structure described by MoB4 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to twelve equivalent B(1) atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. In the second Mo site, Mo(2) is bonded to twelve equivalent B(1) atoms to form edge-sharing MoB12 cuboctahedra. B(1) is bonded in a 7-coordinate geometry to one Mo(2), two equivalent Mo(1), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_B4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   5.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.155
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  B  B0  1  0.660  0.000  0.285  1.0
  B  B1  1  0.000  0.660  0.285  1.0
  B  B2  1  0.340  0.340  0.285  1.0
  B  B3  1  0.000  0.340  0.285  1.0
  B  B4  1  0.340  0.000  0.285  1.0
  B  B5  1  0.660  0.660  0.285  1.0
  B  B6  1  0.000  0.340  0.715  1.0
  B  B7  1  0.660  0.660  0.715  1.0
  B  B8  1  0.340  0.000  0.715  1.0
  B  B9  1  0.660  0.000  0.715  1.0
  B  B10  1  0.340  0.340  0.715  1.0
  B  B11  1  0.000  0.660  0.715  1.0
  Mo  Mo12  1  0.667  0.333  0.000  1.0
  Mo  Mo13  1  0.000  0.000  0.500  1.0
  Mo  Mo14  1  0.333  0.667  0.000  1.0
[/CIF]
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