The material described by BaPd2S4 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to one S(2), four equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Pd site, Pd(2) is bonded in a rectangular see-saw-like geometry to four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and one S(2) atom to form distorted SBa4S trigonal bipyramids that share corners with four equivalent S(1)Ba4S trigonal bipyramids, corners with eight equivalent S(3)Ba2Pd3 trigonal bipyramids, edges with four equivalent S(3)Ba2Pd3 trigonal bipyramids, and edges with four equivalent S(1)Ba4S trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Pd(1), and one S(1) atom. In the third S site, S(3) is bonded to two equivalent Ba(1), one Pd(1), and two equivalent Pd(2) atoms to form distorted SBa2Pd3 trigonal bipyramids that share corners with four equivalent S(1)Ba4S trigonal bipyramids, corners with five equivalent S(3)Ba2Pd3 trigonal bipyramids, edges with two equivalent S(1)Ba4S trigonal bipyramids, and edges with four equivalent S(3)Ba2Pd3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(PdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   6.826
_cell_length_c   7.296
_cell_angle_alpha   90.000
_cell_angle_beta   110.206
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.341
_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  0.717  0.750  0.506  1.0
  Ba  Ba1  1  0.283  0.250  0.494  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.483  0.750  0.989  1.0
  Pd  Pd5  1  0.517  0.250  0.011  1.0
  S  S6  1  0.205  0.750  0.488  1.0
  S  S7  1  0.795  0.250  0.512  1.0
  S  S8  1  0.025  0.250  0.788  1.0
  S  S9  1  0.975  0.750  0.212  1.0
  S  S10  1  0.633  0.996  0.857  1.0
  S  S11  1  0.367  0.496  0.143  1.0
  S  S12  1  0.633  0.504  0.857  1.0
  S  S13  1  0.367  0.004  0.143  1.0
[/CIF]
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The material described by BaPd2S4 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to one S(2), four equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Pd site, Pd(2) is bonded in a rectangular see-saw-like geometry to four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and one S(2) atom to form distorted SBa4S trigonal bipyramids that share corners with four equivalent S(1)Ba4S trigonal bipyramids, corners with eight equivalent S(3)Ba2Pd3 trigonal bipyramids, edges with four equivalent S(3)Ba2Pd3 trigonal bipyramids, and edges with four equivalent S(1)Ba4S trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Pd(1), and one S(1) atom. In the third S site, S(3) is bonded to two equivalent Ba(1), one Pd(1), and two equivalent Pd(2) atoms to form distorted SBa2Pd3 trigonal bipyramids that share corners with four equivalent S(1)Ba4S trigonal bipyramids, corners with five equivalent S(3)Ba2Pd3 trigonal bipyramids, edges with two equivalent S(1)Ba4S trigonal bipyramids, and edges with four equivalent S(3)Ba2Pd3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(PdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   6.826
_cell_length_c   7.296
_cell_angle_alpha   90.000
_cell_angle_beta   110.206
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.341
_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  0.717  0.750  0.506  1.0
  Ba  Ba1  1  0.283  0.250  0.494  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.483  0.750  0.989  1.0
  Pd  Pd5  1  0.517  0.250  0.011  1.0
  S  S6  1  0.205  0.750  0.488  1.0
  S  S7  1  0.795  0.250  0.512  1.0
  S  S8  1  0.025  0.250  0.788  1.0
  S  S9  1  0.975  0.750  0.212  1.0
  S  S10  1  0.633  0.996  0.857  1.0
  S  S11  1  0.367  0.496  0.143  1.0
  S  S12  1  0.633  0.504  0.857  1.0
  S  S13  1  0.367  0.004  0.143  1.0
[/CIF]
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