The compound described by SmMo6S8 crystallizes in the trigonal R-3 space group. Sm(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(1) atoms. Mo(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Sm(1) and four equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Sm(1) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Sm(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.511
_cell_length_c   6.511
_cell_angle_alpha   90.798
_cell_angle_beta   90.798
_cell_angle_gamma   89.202
_symmetry_Int_Tables_number   1
_cell_volume   275.940
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.438  0.580  0.228  1.0
  Mo  Mo2  1  0.772  0.438  0.420  1.0
  Mo  Mo3  1  0.420  0.228  0.438  1.0
  Mo  Mo4  1  0.580  0.772  0.562  1.0
  Mo  Mo5  1  0.228  0.562  0.580  1.0
  Mo  Mo6  1  0.562  0.420  0.772  1.0
  S  S7  1  0.628  0.250  0.126  1.0
  S  S8  1  0.759  0.759  0.241  1.0
  S  S9  1  0.126  0.372  0.250  1.0
  S  S10  1  0.250  0.874  0.372  1.0
  S  S11  1  0.750  0.126  0.628  1.0
  S  S12  1  0.874  0.628  0.750  1.0
  S  S13  1  0.241  0.241  0.759  1.0
  S  S14  1  0.372  0.750  0.874  1.0
[/CIF]
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The compound described by SmMo6S8 crystallizes in the trigonal R-3 space group. Sm(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(1) atoms. Mo(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Sm(1) and four equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Sm(1) and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Sm(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.511
_cell_length_c   6.511
_cell_angle_alpha   90.798
_cell_angle_beta   90.798
_cell_angle_gamma   89.202
_symmetry_Int_Tables_number   1
_cell_volume   275.940
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.438  0.580  0.228  1.0
  Mo  Mo2  1  0.772  0.438  0.420  1.0
  Mo  Mo3  1  0.420  0.228  0.438  1.0
  Mo  Mo4  1  0.580  0.772  0.562  1.0
  Mo  Mo5  1  0.228  0.562  0.580  1.0
  Mo  Mo6  1  0.562  0.420  0.772  1.0
  S  S7  1  0.628  0.250  0.126  1.0
  S  S8  1  0.759  0.759  0.241  1.0
  S  S9  1  0.126  0.372  0.250  1.0
  S  S10  1  0.250  0.874  0.372  1.0
  S  S11  1  0.750  0.126  0.628  1.0
  S  S12  1  0.874  0.628  0.750  1.0
  S  S13  1  0.241  0.241  0.759  1.0
  S  S14  1  0.372  0.750  0.874  1.0
[/CIF]
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