The material described by SmCuS2 crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Sm(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SSm4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   6.815
_cell_length_c   7.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.539
_symmetry_Int_Tables_number   1
_cell_volume   309.319
_cell_formula_units_Z   4
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  0.191  0.801  0.950  1.0
  Sm  Sm1  1  0.809  0.699  0.450  1.0
  Sm  Sm2  1  0.809  0.199  0.050  1.0
  Sm  Sm3  1  0.191  0.301  0.550  1.0
  Cu  Cu4  1  0.576  0.051  0.661  1.0
  Cu  Cu5  1  0.424  0.949  0.339  1.0
  Cu  Cu6  1  0.424  0.449  0.161  1.0
  Cu  Cu7  1  0.576  0.551  0.839  1.0
  S  S8  1  0.917  0.002  0.726  1.0
  S  S9  1  0.083  0.498  0.226  1.0
  S  S10  1  0.083  0.998  0.274  1.0
  S  S11  1  0.917  0.502  0.774  1.0
  S  S12  1  0.589  0.777  0.115  1.0
  S  S13  1  0.589  0.277  0.385  1.0
  S  S14  1  0.411  0.223  0.885  1.0
  S  S15  1  0.411  0.723  0.615  1.0
[/CIF]
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The material described by SmCuS2 crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Sm(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SSm4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   6.815
_cell_length_c   7.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.539
_symmetry_Int_Tables_number   1
_cell_volume   309.319
_cell_formula_units_Z   4
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  0.191  0.801  0.950  1.0
  Sm  Sm1  1  0.809  0.699  0.450  1.0
  Sm  Sm2  1  0.809  0.199  0.050  1.0
  Sm  Sm3  1  0.191  0.301  0.550  1.0
  Cu  Cu4  1  0.576  0.051  0.661  1.0
  Cu  Cu5  1  0.424  0.949  0.339  1.0
  Cu  Cu6  1  0.424  0.449  0.161  1.0
  Cu  Cu7  1  0.576  0.551  0.839  1.0
  S  S8  1  0.917  0.002  0.726  1.0
  S  S9  1  0.083  0.498  0.226  1.0
  S  S10  1  0.083  0.998  0.274  1.0
  S  S11  1  0.917  0.502  0.774  1.0
  S  S12  1  0.589  0.777  0.115  1.0
  S  S13  1  0.589  0.277  0.385  1.0
  S  S14  1  0.411  0.223  0.885  1.0
  S  S15  1  0.411  0.723  0.615  1.0
[/CIF]
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