The material described by CuGdS2 crystallizes in the monoclinic P2_1/c space group. Gd(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Gd(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to four equivalent Gd(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SGd4Cu trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.046
_cell_length_b   6.404
_cell_length_c   6.770
_cell_angle_alpha   82.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   302.846
_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
  Gd  Gd0  1  0.949  0.808  0.801  1.0
  Gd  Gd1  1  0.449  0.192  0.699  1.0
  Gd  Gd2  1  0.051  0.192  0.199  1.0
  Gd  Gd3  1  0.551  0.808  0.301  1.0
  Cu  Cu4  1  0.839  0.422  0.551  1.0
  Cu  Cu5  1  0.339  0.578  0.949  1.0
  Cu  Cu6  1  0.161  0.578  0.449  1.0
  Cu  Cu7  1  0.661  0.422  0.051  1.0
  S  S8  1  0.385  0.411  0.279  1.0
  S  S9  1  0.886  0.589  0.221  1.0
  S  S10  1  0.614  0.589  0.721  1.0
  S  S11  1  0.114  0.411  0.779  1.0
  S  S12  1  0.773  0.080  0.502  1.0
  S  S13  1  0.273  0.920  0.998  1.0
  S  S14  1  0.227  0.920  0.498  1.0
  S  S15  1  0.727  0.080  0.002  1.0
[/CIF]
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The material described by CuGdS2 crystallizes in the monoclinic P2_1/c space group. Gd(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Gd(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to four equivalent Gd(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SGd4Cu trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.046
_cell_length_b   6.404
_cell_length_c   6.770
_cell_angle_alpha   82.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   302.846
_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
  Gd  Gd0  1  0.949  0.808  0.801  1.0
  Gd  Gd1  1  0.449  0.192  0.699  1.0
  Gd  Gd2  1  0.051  0.192  0.199  1.0
  Gd  Gd3  1  0.551  0.808  0.301  1.0
  Cu  Cu4  1  0.839  0.422  0.551  1.0
  Cu  Cu5  1  0.339  0.578  0.949  1.0
  Cu  Cu6  1  0.161  0.578  0.449  1.0
  Cu  Cu7  1  0.661  0.422  0.051  1.0
  S  S8  1  0.385  0.411  0.279  1.0
  S  S9  1  0.886  0.589  0.221  1.0
  S  S10  1  0.614  0.589  0.721  1.0
  S  S11  1  0.114  0.411  0.779  1.0
  S  S12  1  0.773  0.080  0.502  1.0
  S  S13  1  0.273  0.920  0.998  1.0
  S  S14  1  0.227  0.920  0.498  1.0
  S  S15  1  0.727  0.080  0.002  1.0
[/CIF]
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