The material structure described by Mo4Fe25 is alpha-derived structured and crystallizes in the cubic I-43m space group. Mo(1) is bonded in a 16-coordinate geometry to one Fe(1), six equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 16-coordinate geometry to four equivalent Mo(1) and twelve equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 13-coordinate geometry to two equivalent Mo(1), five equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Mo(1), one Fe(1), three equivalent Fe(3), and five equivalent Fe(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeFe9Mo3 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe25Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.661
_cell_length_b   7.661
_cell_length_c   7.661
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   346.185
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.405  0.679  0.000  1.0
  Fe  Fe2  1  0.726  0.321  0.321  1.0
  Fe  Fe3  1  0.405  0.000  0.679  1.0
  Fe  Fe4  1  0.679  0.405  0.000  1.0
  Fe  Fe5  1  0.000  0.405  0.679  1.0
  Fe  Fe6  1  0.321  0.726  0.321  1.0
  Fe  Fe7  1  0.321  0.321  0.726  1.0
  Fe  Fe8  1  0.000  0.679  0.405  1.0
  Fe  Fe9  1  0.679  0.000  0.405  1.0
  Fe  Fe10  1  0.595  0.595  0.274  1.0
  Fe  Fe11  1  0.274  0.595  0.595  1.0
  Fe  Fe12  1  0.595  0.274  0.595  1.0
  Fe  Fe13  1  0.376  0.189  0.000  1.0
  Fe  Fe14  1  0.187  0.811  0.811  1.0
  Fe  Fe15  1  0.376  0.000  0.189  1.0
  Fe  Fe16  1  0.189  0.376  0.000  1.0
  Fe  Fe17  1  0.000  0.376  0.189  1.0
  Fe  Fe18  1  0.811  0.187  0.811  1.0
  Fe  Fe19  1  0.811  0.811  0.187  1.0
  Fe  Fe20  1  0.000  0.189  0.376  1.0
  Fe  Fe21  1  0.189  0.000  0.376  1.0
  Fe  Fe22  1  0.624  0.624  0.813  1.0
  Fe  Fe23  1  0.813  0.624  0.624  1.0
  Fe  Fe24  1  0.624  0.813  0.624  1.0
  Mo  Mo25  1  0.634  0.000  0.000  1.0
  Mo  Mo26  1  0.000  0.634  0.000  1.0
  Mo  Mo27  1  0.000  0.000  0.634  1.0
  Mo  Mo28  1  0.366  0.366  0.366  1.0
[/CIF]
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The material structure described by Mo4Fe25 is alpha-derived structured and crystallizes in the cubic I-43m space group. Mo(1) is bonded in a 16-coordinate geometry to one Fe(1), six equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 16-coordinate geometry to four equivalent Mo(1) and twelve equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 13-coordinate geometry to two equivalent Mo(1), five equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Mo(1), one Fe(1), three equivalent Fe(3), and five equivalent Fe(2) atoms to form a mixture of distorted corner, face, and edge-sharing FeFe9Mo3 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe25Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.661
_cell_length_b   7.661
_cell_length_c   7.661
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   346.185
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.405  0.679  0.000  1.0
  Fe  Fe2  1  0.726  0.321  0.321  1.0
  Fe  Fe3  1  0.405  0.000  0.679  1.0
  Fe  Fe4  1  0.679  0.405  0.000  1.0
  Fe  Fe5  1  0.000  0.405  0.679  1.0
  Fe  Fe6  1  0.321  0.726  0.321  1.0
  Fe  Fe7  1  0.321  0.321  0.726  1.0
  Fe  Fe8  1  0.000  0.679  0.405  1.0
  Fe  Fe9  1  0.679  0.000  0.405  1.0
  Fe  Fe10  1  0.595  0.595  0.274  1.0
  Fe  Fe11  1  0.274  0.595  0.595  1.0
  Fe  Fe12  1  0.595  0.274  0.595  1.0
  Fe  Fe13  1  0.376  0.189  0.000  1.0
  Fe  Fe14  1  0.187  0.811  0.811  1.0
  Fe  Fe15  1  0.376  0.000  0.189  1.0
  Fe  Fe16  1  0.189  0.376  0.000  1.0
  Fe  Fe17  1  0.000  0.376  0.189  1.0
  Fe  Fe18  1  0.811  0.187  0.811  1.0
  Fe  Fe19  1  0.811  0.811  0.187  1.0
  Fe  Fe20  1  0.000  0.189  0.376  1.0
  Fe  Fe21  1  0.189  0.000  0.376  1.0
  Fe  Fe22  1  0.624  0.624  0.813  1.0
  Fe  Fe23  1  0.813  0.624  0.624  1.0
  Fe  Fe24  1  0.624  0.813  0.624  1.0
  Mo  Mo25  1  0.634  0.000  0.000  1.0
  Mo  Mo26  1  0.000  0.634  0.000  1.0
  Mo  Mo27  1  0.000  0.000  0.634  1.0
  Mo  Mo28  1  0.366  0.366  0.366  1.0
[/CIF]
.