The material structure described by MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Immm space group. Mo(1) is bonded to twelve equivalent B(1) atoms to form MoB12 cuboctahedra that share edges with four equivalent Cr(1)B12 cuboctahedra, edges with eight equivalent Mo(1)B12 cuboctahedra, faces with two equivalent Mo(1)B12 cuboctahedra, and faces with six equivalent Cr(1)B12 cuboctahedra. Cr(1) is bonded to twelve equivalent B(1) atoms to form CrB12 cuboctahedra that share edges with four equivalent Mo(1)B12 cuboctahedra, edges with eight equivalent Cr(1)B12 cuboctahedra, faces with two equivalent Cr(1)B12 cuboctahedra, and faces with six equivalent Mo(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.364
_cell_length_b   4.364
_cell_length_c   4.364
_cell_angle_alpha   139.607
_cell_angle_beta   106.579
_cell_angle_gamma   87.309
_symmetry_Int_Tables_number   1
_cell_volume   49.642
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.080  0.746  0.333  1.0
  B  B2  1  0.587  0.254  0.333  1.0
  B  B3  1  0.920  0.254  0.667  1.0
  B  B4  1  0.413  0.746  0.667  1.0
  Mo  Mo5  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Immm space group. Mo(1) is bonded to twelve equivalent B(1) atoms to form MoB12 cuboctahedra that share edges with four equivalent Cr(1)B12 cuboctahedra, edges with eight equivalent Mo(1)B12 cuboctahedra, faces with two equivalent Mo(1)B12 cuboctahedra, and faces with six equivalent Cr(1)B12 cuboctahedra. Cr(1) is bonded to twelve equivalent B(1) atoms to form CrB12 cuboctahedra that share edges with four equivalent Mo(1)B12 cuboctahedra, edges with eight equivalent Cr(1)B12 cuboctahedra, faces with two equivalent Cr(1)B12 cuboctahedra, and faces with six equivalent Mo(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.364
_cell_length_b   4.364
_cell_length_c   4.364
_cell_angle_alpha   139.607
_cell_angle_beta   106.579
_cell_angle_gamma   87.309
_symmetry_Int_Tables_number   1
_cell_volume   49.642
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.080  0.746  0.333  1.0
  B  B2  1  0.587  0.254  0.333  1.0
  B  B3  1  0.920  0.254  0.667  1.0
  B  B4  1  0.413  0.746  0.667  1.0
  Mo  Mo5  1  0.500  0.500  0.000  1.0
[/CIF]
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