The crystal structure described by BaGdCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Gd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GdS6 octahedra that share corners with two equivalent Gd(1)S6 octahedra, edges with two equivalent Gd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Gd(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Gd(1), and one Cu(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaGdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   7.084
_cell_length_c   10.370
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.774
_symmetry_Int_Tables_number   1
_cell_volume   285.160
_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
  Ba  Ba0  1  0.256  0.744  0.250  1.0
  Ba  Ba1  1  0.744  0.256  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.500  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  S  S6  1  0.632  0.368  0.434  1.0
  S  S7  1  0.368  0.632  0.566  1.0
  S  S8  1  0.632  0.368  0.066  1.0
  S  S9  1  0.368  0.632  0.934  1.0
  S  S10  1  0.933  0.067  0.250  1.0
  S  S11  1  0.067  0.933  0.750  1.0
[/CIF]
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The crystal structure described by BaGdCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Gd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GdS6 octahedra that share corners with two equivalent Gd(1)S6 octahedra, edges with two equivalent Gd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Gd(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Gd(1), and one Cu(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaGdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   7.084
_cell_length_c   10.370
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.774
_symmetry_Int_Tables_number   1
_cell_volume   285.160
_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
  Ba  Ba0  1  0.256  0.744  0.250  1.0
  Ba  Ba1  1  0.744  0.256  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.500  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  S  S6  1  0.632  0.368  0.434  1.0
  S  S7  1  0.368  0.632  0.566  1.0
  S  S8  1  0.632  0.368  0.066  1.0
  S  S9  1  0.368  0.632  0.934  1.0
  S  S10  1  0.933  0.067  0.250  1.0
  S  S11  1  0.067  0.933  0.750  1.0
[/CIF]
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