The material structure described by Mo3Se4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Mo(2), one Se(1), one Se(4), and three equivalent Se(2) atoms. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(3) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. is represented by the CIF card [CIF]
data_Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.546
_cell_length_b   4.721
_cell_length_c   8.530
_cell_angle_alpha   66.422
_cell_angle_beta   109.905
_cell_angle_gamma   123.899
_symmetry_Int_Tables_number   1
_cell_volume   319.210
_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  0.060  0.770  0.892  1.0
  Mo  Mo1  1  0.468  0.477  0.352  1.0
  Mo  Mo2  1  0.234  0.366  0.977  1.0
  Mo  Mo3  1  0.940  0.230  0.108  1.0
  Mo  Mo4  1  0.532  0.523  0.648  1.0
  Mo  Mo5  1  0.766  0.634  0.023  1.0
  Se  Se6  1  0.189  0.253  0.267  1.0
  Se  Se7  1  0.513  0.054  0.322  1.0
  Se  Se8  1  0.884  0.413  0.311  1.0
  Se  Se9  1  0.811  0.747  0.733  1.0
  Se  Se10  1  0.487  0.946  0.678  1.0
  Se  Se11  1  0.116  0.587  0.689  1.0
  Se  Se12  1  0.620  0.845  0.076  1.0
  Se  Se13  1  0.380  0.155  0.924  1.0
[/CIF]
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The material structure described by Mo3Se4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Mo(2), one Se(1), one Se(4), and three equivalent Se(2) atoms. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(3) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. is represented by the CIF card [CIF]
data_Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.546
_cell_length_b   4.721
_cell_length_c   8.530
_cell_angle_alpha   66.422
_cell_angle_beta   109.905
_cell_angle_gamma   123.899
_symmetry_Int_Tables_number   1
_cell_volume   319.210
_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  0.060  0.770  0.892  1.0
  Mo  Mo1  1  0.468  0.477  0.352  1.0
  Mo  Mo2  1  0.234  0.366  0.977  1.0
  Mo  Mo3  1  0.940  0.230  0.108  1.0
  Mo  Mo4  1  0.532  0.523  0.648  1.0
  Mo  Mo5  1  0.766  0.634  0.023  1.0
  Se  Se6  1  0.189  0.253  0.267  1.0
  Se  Se7  1  0.513  0.054  0.322  1.0
  Se  Se8  1  0.884  0.413  0.311  1.0
  Se  Se9  1  0.811  0.747  0.733  1.0
  Se  Se10  1  0.487  0.946  0.678  1.0
  Se  Se11  1  0.116  0.587  0.689  1.0
  Se  Se12  1  0.620  0.845  0.076  1.0
  Se  Se13  1  0.380  0.155  0.924  1.0
[/CIF]
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