The material structure described by MgMo3S4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MgMo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.707
_cell_length_b   6.707
_cell_length_c   6.722
_cell_angle_alpha   95.379
_cell_angle_beta   98.494
_cell_angle_gamma   97.446
_symmetry_Int_Tables_number   1
_cell_volume   294.551
_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
  Mg  Mg0  1  0.178  0.930  0.901  1.0
  Mg  Mg1  1  0.822  0.070  0.099  1.0
  Mo  Mo2  1  0.229  0.403  0.535  1.0
  Mo  Mo3  1  0.462  0.767  0.591  1.0
  Mo  Mo4  1  0.398  0.539  0.231  1.0
  Mo  Mo5  1  0.602  0.461  0.769  1.0
  Mo  Mo6  1  0.538  0.233  0.409  1.0
  Mo  Mo7  1  0.771  0.597  0.465  1.0
  S  S8  1  0.132  0.706  0.373  1.0
  S  S9  1  0.296  0.605  0.860  1.0
  S  S10  1  0.194  0.198  0.191  1.0
  S  S11  1  0.386  0.132  0.706  1.0
  S  S12  1  0.614  0.868  0.294  1.0
  S  S13  1  0.806  0.802  0.809  1.0
  S  S14  1  0.704  0.395  0.140  1.0
  S  S15  1  0.868  0.294  0.627  1.0
[/CIF]
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The material structure described by MgMo3S4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MgMo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.707
_cell_length_b   6.707
_cell_length_c   6.722
_cell_angle_alpha   95.379
_cell_angle_beta   98.494
_cell_angle_gamma   97.446
_symmetry_Int_Tables_number   1
_cell_volume   294.551
_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
  Mg  Mg0  1  0.178  0.930  0.901  1.0
  Mg  Mg1  1  0.822  0.070  0.099  1.0
  Mo  Mo2  1  0.229  0.403  0.535  1.0
  Mo  Mo3  1  0.462  0.767  0.591  1.0
  Mo  Mo4  1  0.398  0.539  0.231  1.0
  Mo  Mo5  1  0.602  0.461  0.769  1.0
  Mo  Mo6  1  0.538  0.233  0.409  1.0
  Mo  Mo7  1  0.771  0.597  0.465  1.0
  S  S8  1  0.132  0.706  0.373  1.0
  S  S9  1  0.296  0.605  0.860  1.0
  S  S10  1  0.194  0.198  0.191  1.0
  S  S11  1  0.386  0.132  0.706  1.0
  S  S12  1  0.614  0.868  0.294  1.0
  S  S13  1  0.806  0.802  0.809  1.0
  S  S14  1  0.704  0.395  0.140  1.0
  S  S15  1  0.868  0.294  0.627  1.0
[/CIF]
.