The compound described by Cu(Mo3Se4)2 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 corner and edge-sharing MoSe5 square pyramids. Cu(1) is bonded in a linear geometry to two equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Cu(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.750
_cell_length_b   6.750
_cell_length_c   6.750
_cell_angle_alpha   93.078
_cell_angle_beta   93.078
_cell_angle_gamma   93.078
_symmetry_Int_Tables_number   1
_cell_volume   306.151
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.774  0.588  0.454  1.0
  Mo  Mo2  1  0.454  0.774  0.588  1.0
  Mo  Mo3  1  0.588  0.454  0.774  1.0
  Mo  Mo4  1  0.226  0.412  0.546  1.0
  Mo  Mo5  1  0.546  0.226  0.412  1.0
  Mo  Mo6  1  0.412  0.546  0.226  1.0
  Se  Se7  1  0.788  0.788  0.788  1.0
  Se  Se8  1  0.212  0.212  0.212  1.0
  Se  Se9  1  0.262  0.622  0.871  1.0
  Se  Se10  1  0.871  0.262  0.622  1.0
  Se  Se11  1  0.622  0.871  0.262  1.0
  Se  Se12  1  0.738  0.378  0.129  1.0
  Se  Se13  1  0.129  0.738  0.378  1.0
  Se  Se14  1  0.378  0.129  0.738  1.0
[/CIF]
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The compound described by Cu(Mo3Se4)2 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 corner and edge-sharing MoSe5 square pyramids. Cu(1) is bonded in a linear geometry to two equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Cu(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.750
_cell_length_b   6.750
_cell_length_c   6.750
_cell_angle_alpha   93.078
_cell_angle_beta   93.078
_cell_angle_gamma   93.078
_symmetry_Int_Tables_number   1
_cell_volume   306.151
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.774  0.588  0.454  1.0
  Mo  Mo2  1  0.454  0.774  0.588  1.0
  Mo  Mo3  1  0.588  0.454  0.774  1.0
  Mo  Mo4  1  0.226  0.412  0.546  1.0
  Mo  Mo5  1  0.546  0.226  0.412  1.0
  Mo  Mo6  1  0.412  0.546  0.226  1.0
  Se  Se7  1  0.788  0.788  0.788  1.0
  Se  Se8  1  0.212  0.212  0.212  1.0
  Se  Se9  1  0.262  0.622  0.871  1.0
  Se  Se10  1  0.871  0.262  0.622  1.0
  Se  Se11  1  0.622  0.871  0.262  1.0
  Se  Se12  1  0.738  0.378  0.129  1.0
  Se  Se13  1  0.129  0.738  0.378  1.0
  Se  Se14  1  0.378  0.129  0.738  1.0
[/CIF]
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