The material described by Mo3Se4 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.753
_cell_length_b   6.753
_cell_length_c   6.753
_cell_angle_alpha   91.638
_cell_angle_beta   91.638
_cell_angle_gamma   91.638
_symmetry_Int_Tables_number   1
_cell_volume   307.630
_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
  Mo  Mo0  1  0.454  0.586  0.774  1.0
  Mo  Mo1  1  0.774  0.454  0.586  1.0
  Mo  Mo2  1  0.586  0.774  0.454  1.0
  Mo  Mo3  1  0.546  0.414  0.226  1.0
  Mo  Mo4  1  0.226  0.546  0.414  1.0
  Mo  Mo5  1  0.414  0.226  0.546  1.0
  Se  Se6  1  0.784  0.784  0.784  1.0
  Se  Se7  1  0.216  0.216  0.216  1.0
  Se  Se8  1  0.257  0.872  0.619  1.0
  Se  Se9  1  0.619  0.257  0.872  1.0
  Se  Se10  1  0.872  0.619  0.257  1.0
  Se  Se11  1  0.743  0.128  0.381  1.0
  Se  Se12  1  0.381  0.743  0.128  1.0
  Se  Se13  1  0.128  0.381  0.743  1.0
[/CIF]
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The material described by Mo3Se4 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.753
_cell_length_b   6.753
_cell_length_c   6.753
_cell_angle_alpha   91.638
_cell_angle_beta   91.638
_cell_angle_gamma   91.638
_symmetry_Int_Tables_number   1
_cell_volume   307.630
_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
  Mo  Mo0  1  0.454  0.586  0.774  1.0
  Mo  Mo1  1  0.774  0.454  0.586  1.0
  Mo  Mo2  1  0.586  0.774  0.454  1.0
  Mo  Mo3  1  0.546  0.414  0.226  1.0
  Mo  Mo4  1  0.226  0.546  0.414  1.0
  Mo  Mo5  1  0.414  0.226  0.546  1.0
  Se  Se6  1  0.784  0.784  0.784  1.0
  Se  Se7  1  0.216  0.216  0.216  1.0
  Se  Se8  1  0.257  0.872  0.619  1.0
  Se  Se9  1  0.619  0.257  0.872  1.0
  Se  Se10  1  0.872  0.619  0.257  1.0
  Se  Se11  1  0.743  0.128  0.381  1.0
  Se  Se12  1  0.381  0.743  0.128  1.0
  Se  Se13  1  0.128  0.381  0.743  1.0
[/CIF]
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