The material structure described by Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnB4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.060
_cell_length_b   4.483
_cell_length_c   6.236
_cell_angle_alpha   69.683
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   80.239
_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
  Mn  Mn0  1  0.500  0.729  0.068  1.0
  B  B1  1  0.500  0.116  0.725  1.0
  B  B2  1  0.500  0.112  0.217  1.0
  B  B3  1  0.000  0.870  0.272  1.0
  B  B4  1  0.000  0.876  0.793  1.0
  Mo  Mo5  1  0.500  0.710  0.573  1.0
  Mo  Mo6  1  0.000  0.296  0.931  1.0
  Mo  Mo7  1  0.000  0.292  0.422  1.0
[/CIF]
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The material structure described by Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnB4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.060
_cell_length_b   4.483
_cell_length_c   6.236
_cell_angle_alpha   69.683
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   80.239
_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
  Mn  Mn0  1  0.500  0.729  0.068  1.0
  B  B1  1  0.500  0.116  0.725  1.0
  B  B2  1  0.500  0.112  0.217  1.0
  B  B3  1  0.000  0.870  0.272  1.0
  B  B4  1  0.000  0.876  0.793  1.0
  Mo  Mo5  1  0.500  0.710  0.573  1.0
  Mo  Mo6  1  0.000  0.296  0.931  1.0
  Mo  Mo7  1  0.000  0.292  0.422  1.0
[/CIF]
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