The material described by Ni(MoB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), two equivalent B(2), and four equivalent B(1) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to six equivalent Mo(1) and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), two equivalent Ni(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Ni(BMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.188
_cell_length_b   4.523
_cell_length_c   10.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.631
_symmetry_Int_Tables_number   1
_cell_volume   145.865
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.500  0.000  0.000  1.0
  B  B2  1  0.911  0.821  0.395  1.0
  B  B3  1  0.089  0.179  0.605  1.0
  B  B4  1  0.911  0.821  0.105  1.0
  B  B5  1  0.089  0.179  0.895  1.0
  B  B6  1  0.791  0.582  0.250  1.0
  B  B7  1  0.209  0.418  0.750  1.0
  Mo  Mo8  1  0.213  0.425  0.391  1.0
  Mo  Mo9  1  0.787  0.575  0.609  1.0
  Mo  Mo10  1  0.213  0.425  0.109  1.0
  Mo  Mo11  1  0.787  0.575  0.891  1.0
  Mo  Mo12  1  0.498  0.996  0.250  1.0
  Mo  Mo13  1  0.502  0.004  0.750  1.0
[/CIF]
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The material described by Ni(MoB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), two equivalent B(2), and four equivalent B(1) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to six equivalent Mo(1) and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), two equivalent Ni(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(2), four equivalent Mo(1), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Ni(BMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.188
_cell_length_b   4.523
_cell_length_c   10.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.631
_symmetry_Int_Tables_number   1
_cell_volume   145.865
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.500  0.000  0.000  1.0
  B  B2  1  0.911  0.821  0.395  1.0
  B  B3  1  0.089  0.179  0.605  1.0
  B  B4  1  0.911  0.821  0.105  1.0
  B  B5  1  0.089  0.179  0.895  1.0
  B  B6  1  0.791  0.582  0.250  1.0
  B  B7  1  0.209  0.418  0.750  1.0
  Mo  Mo8  1  0.213  0.425  0.391  1.0
  Mo  Mo9  1  0.787  0.575  0.609  1.0
  Mo  Mo10  1  0.213  0.425  0.109  1.0
  Mo  Mo11  1  0.787  0.575  0.891  1.0
  Mo  Mo12  1  0.498  0.996  0.250  1.0
  Mo  Mo13  1  0.502  0.004  0.750  1.0
[/CIF]
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