The compound described by Ba(MoSe)3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent Se(1) atoms. Mo(1) is bonded in a distorted see-saw-like geometry to four equivalent Se(1) atoms. Se(1) is bonded to three equivalent Ba(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeBa3Mo4 hexagonal pyramids. is represented by the CIF card [CIF]
data_Ba(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   4.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   324.882
_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
  Ba  Ba0  1  0.333  0.667  0.250  1.0
  Ba  Ba1  1  0.667  0.333  0.750  1.0
  Mo  Mo2  1  0.033  0.850  0.250  1.0
  Mo  Mo3  1  0.817  0.967  0.250  1.0
  Mo  Mo4  1  0.150  0.183  0.250  1.0
  Mo  Mo5  1  0.967  0.150  0.750  1.0
  Mo  Mo6  1  0.183  0.033  0.750  1.0
  Mo  Mo7  1  0.850  0.817  0.750  1.0
  Se  Se8  1  0.369  0.067  0.250  1.0
  Se  Se9  1  0.698  0.631  0.250  1.0
  Se  Se10  1  0.933  0.302  0.250  1.0
  Se  Se11  1  0.631  0.933  0.750  1.0
  Se  Se12  1  0.302  0.369  0.750  1.0
  Se  Se13  1  0.067  0.698  0.750  1.0
[/CIF]
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The compound described by Ba(MoSe)3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent Se(1) atoms. Mo(1) is bonded in a distorted see-saw-like geometry to four equivalent Se(1) atoms. Se(1) is bonded to three equivalent Ba(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeBa3Mo4 hexagonal pyramids. is represented by the CIF card [CIF]
data_Ba(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   4.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   324.882
_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
  Ba  Ba0  1  0.333  0.667  0.250  1.0
  Ba  Ba1  1  0.667  0.333  0.750  1.0
  Mo  Mo2  1  0.033  0.850  0.250  1.0
  Mo  Mo3  1  0.817  0.967  0.250  1.0
  Mo  Mo4  1  0.150  0.183  0.250  1.0
  Mo  Mo5  1  0.967  0.150  0.750  1.0
  Mo  Mo6  1  0.183  0.033  0.750  1.0
  Mo  Mo7  1  0.850  0.817  0.750  1.0
  Se  Se8  1  0.369  0.067  0.250  1.0
  Se  Se9  1  0.698  0.631  0.250  1.0
  Se  Se10  1  0.933  0.302  0.250  1.0
  Se  Se11  1  0.631  0.933  0.750  1.0
  Se  Se12  1  0.302  0.369  0.750  1.0
  Se  Se13  1  0.067  0.698  0.750  1.0
[/CIF]
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