The compound described by Mo3S4 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   91.325
_cell_angle_beta   91.325
_cell_angle_gamma   91.325
_symmetry_Int_Tables_number   1
_cell_volume   273.589
_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  0.212  0.405  0.551  1.0
  Mo  Mo1  1  0.551  0.212  0.405  1.0
  Mo  Mo2  1  0.405  0.551  0.212  1.0
  Mo  Mo3  1  0.788  0.595  0.449  1.0
  Mo  Mo4  1  0.449  0.788  0.595  1.0
  Mo  Mo5  1  0.595  0.449  0.788  1.0
  S  S6  1  0.388  0.133  0.733  1.0
  S  S7  1  0.733  0.388  0.133  1.0
  S  S8  1  0.133  0.733  0.388  1.0
  S  S9  1  0.612  0.867  0.267  1.0
  S  S10  1  0.267  0.612  0.867  1.0
  S  S11  1  0.867  0.267  0.612  1.0
  S  S12  1  0.221  0.221  0.221  1.0
  S  S13  1  0.779  0.779  0.779  1.0
[/CIF]
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The compound described by Mo3S4 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   91.325
_cell_angle_beta   91.325
_cell_angle_gamma   91.325
_symmetry_Int_Tables_number   1
_cell_volume   273.589
_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  0.212  0.405  0.551  1.0
  Mo  Mo1  1  0.551  0.212  0.405  1.0
  Mo  Mo2  1  0.405  0.551  0.212  1.0
  Mo  Mo3  1  0.788  0.595  0.449  1.0
  Mo  Mo4  1  0.449  0.788  0.595  1.0
  Mo  Mo5  1  0.595  0.449  0.788  1.0
  S  S6  1  0.388  0.133  0.733  1.0
  S  S7  1  0.733  0.388  0.133  1.0
  S  S8  1  0.133  0.733  0.388  1.0
  S  S9  1  0.612  0.867  0.267  1.0
  S  S10  1  0.267  0.612  0.867  1.0
  S  S11  1  0.867  0.267  0.612  1.0
  S  S12  1  0.221  0.221  0.221  1.0
  S  S13  1  0.779  0.779  0.779  1.0
[/CIF]
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