The material described by Mo3S4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.659
_cell_length_c   6.875
_cell_angle_alpha   104.166
_cell_angle_beta   117.482
_cell_angle_gamma   103.873
_symmetry_Int_Tables_number   1
_cell_volume   229.105
_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  0.715  0.999  0.497  1.0
  Mo  Mo1  1  0.285  0.001  0.503  1.0
  Mo  Mo2  1  0.549  0.517  0.820  1.0
  Mo  Mo3  1  0.451  0.483  0.180  1.0
  Mo  Mo4  1  0.023  0.513  0.809  1.0
  Mo  Mo5  1  0.977  0.487  0.191  1.0
  S  S6  1  0.469  0.786  0.053  1.0
  S  S7  1  0.531  0.214  0.947  1.0
  S  S8  1  0.946  0.732  0.527  1.0
  S  S9  1  0.054  0.268  0.473  1.0
  S  S10  1  0.015  0.205  0.935  1.0
  S  S11  1  0.985  0.795  0.065  1.0
  S  S12  1  0.555  0.288  0.469  1.0
  S  S13  1  0.445  0.712  0.531  1.0
[/CIF]
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The material described by Mo3S4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.659
_cell_length_c   6.875
_cell_angle_alpha   104.166
_cell_angle_beta   117.482
_cell_angle_gamma   103.873
_symmetry_Int_Tables_number   1
_cell_volume   229.105
_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  0.715  0.999  0.497  1.0
  Mo  Mo1  1  0.285  0.001  0.503  1.0
  Mo  Mo2  1  0.549  0.517  0.820  1.0
  Mo  Mo3  1  0.451  0.483  0.180  1.0
  Mo  Mo4  1  0.023  0.513  0.809  1.0
  Mo  Mo5  1  0.977  0.487  0.191  1.0
  S  S6  1  0.469  0.786  0.053  1.0
  S  S7  1  0.531  0.214  0.947  1.0
  S  S8  1  0.946  0.732  0.527  1.0
  S  S9  1  0.054  0.268  0.473  1.0
  S  S10  1  0.015  0.205  0.935  1.0
  S  S11  1  0.985  0.795  0.065  1.0
  S  S12  1  0.555  0.288  0.469  1.0
  S  S13  1  0.445  0.712  0.531  1.0
[/CIF]
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