The material structure described by BaGd2S4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Gd site, Gd(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Gd(2), and two equivalent Gd(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Gd(2) atoms to form a mixture of edge and corner-sharing SBa2Gd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Gd(1), and two equivalent Gd(2) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Gd(1) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(GdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.097
_cell_length_b   12.361
_cell_length_c   14.677
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   743.238
_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
  Ba  Ba0  1  0.250  0.758  0.339  1.0
  Ba  Ba1  1  0.250  0.258  0.161  1.0
  Ba  Ba2  1  0.750  0.242  0.661  1.0
  Ba  Ba3  1  0.750  0.742  0.839  1.0
  Gd  Gd4  1  0.250  0.432  0.391  1.0
  Gd  Gd5  1  0.250  0.932  0.109  1.0
  Gd  Gd6  1  0.750  0.568  0.609  1.0
  Gd  Gd7  1  0.750  0.068  0.891  1.0
  Gd  Gd8  1  0.250  0.420  0.898  1.0
  Gd  Gd9  1  0.250  0.920  0.602  1.0
  Gd  Gd10  1  0.750  0.580  0.102  1.0
  Gd  Gd11  1  0.750  0.080  0.398  1.0
  S  S12  1  0.250  0.207  0.834  1.0
  S  S13  1  0.250  0.707  0.666  1.0
  S  S14  1  0.750  0.793  0.166  1.0
  S  S15  1  0.750  0.293  0.334  1.0
  S  S16  1  0.250  0.125  0.523  1.0
  S  S17  1  0.250  0.625  0.977  1.0
  S  S18  1  0.750  0.875  0.477  1.0
  S  S19  1  0.750  0.375  0.023  1.0
  S  S20  1  0.250  0.523  0.217  1.0
  S  S21  1  0.250  0.023  0.283  1.0
  S  S22  1  0.750  0.477  0.783  1.0
  S  S23  1  0.750  0.977  0.717  1.0
  S  S24  1  0.250  0.419  0.577  1.0
  S  S25  1  0.250  0.919  0.923  1.0
  S  S26  1  0.750  0.581  0.423  1.0
  S  S27  1  0.750  0.081  0.077  1.0
[/CIF]
.
The material structure described by BaGd2S4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Gd site, Gd(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Gd(2), and two equivalent Gd(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Gd(2) atoms to form a mixture of edge and corner-sharing SBa2Gd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Gd(1), and two equivalent Gd(2) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Gd(1) atoms to form a mixture of distorted edge and corner-sharing SBa2Gd3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(GdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.097
_cell_length_b   12.361
_cell_length_c   14.677
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   743.238
_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
  Ba  Ba0  1  0.250  0.758  0.339  1.0
  Ba  Ba1  1  0.250  0.258  0.161  1.0
  Ba  Ba2  1  0.750  0.242  0.661  1.0
  Ba  Ba3  1  0.750  0.742  0.839  1.0
  Gd  Gd4  1  0.250  0.432  0.391  1.0
  Gd  Gd5  1  0.250  0.932  0.109  1.0
  Gd  Gd6  1  0.750  0.568  0.609  1.0
  Gd  Gd7  1  0.750  0.068  0.891  1.0
  Gd  Gd8  1  0.250  0.420  0.898  1.0
  Gd  Gd9  1  0.250  0.920  0.602  1.0
  Gd  Gd10  1  0.750  0.580  0.102  1.0
  Gd  Gd11  1  0.750  0.080  0.398  1.0
  S  S12  1  0.250  0.207  0.834  1.0
  S  S13  1  0.250  0.707  0.666  1.0
  S  S14  1  0.750  0.793  0.166  1.0
  S  S15  1  0.750  0.293  0.334  1.0
  S  S16  1  0.250  0.125  0.523  1.0
  S  S17  1  0.250  0.625  0.977  1.0
  S  S18  1  0.750  0.875  0.477  1.0
  S  S19  1  0.750  0.375  0.023  1.0
  S  S20  1  0.250  0.523  0.217  1.0
  S  S21  1  0.250  0.023  0.283  1.0
  S  S22  1  0.750  0.477  0.783  1.0
  S  S23  1  0.750  0.977  0.717  1.0
  S  S24  1  0.250  0.419  0.577  1.0
  S  S25  1  0.250  0.919  0.923  1.0
  S  S26  1  0.750  0.581  0.423  1.0
  S  S27  1  0.750  0.081  0.077  1.0
[/CIF]
.