The compound described by Ba(PrS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Pr(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PrS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. is represented by the CIF file [CIF]
data_Ba(PrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   109.444
_cell_angle_beta   109.444
_cell_angle_gamma   109.527
_symmetry_Int_Tables_number   1
_cell_volume   352.690
_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  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Pr  Pr2  1  0.625  0.998  0.873  1.0
  Pr  Pr3  1  0.002  0.875  0.627  1.0
  Pr  Pr4  1  0.125  0.752  0.127  1.0
  Pr  Pr5  1  0.248  0.375  0.373  1.0
  S  S6  1  0.892  0.981  0.246  1.0
  S  S7  1  0.515  0.769  0.410  1.0
  S  S8  1  0.896  0.485  0.254  1.0
  S  S9  1  0.231  0.642  0.746  1.0
  S  S10  1  0.735  0.646  0.754  1.0
  S  S11  1  0.354  0.108  0.090  1.0
  S  S12  1  0.019  0.265  0.910  1.0
  S  S13  1  0.358  0.104  0.590  1.0
[/CIF]
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The compound described by Ba(PrS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Pr(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PrS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 15-51°. is represented by the CIF file [CIF]
data_Ba(PrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   109.444
_cell_angle_beta   109.444
_cell_angle_gamma   109.527
_symmetry_Int_Tables_number   1
_cell_volume   352.690
_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  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Pr  Pr2  1  0.625  0.998  0.873  1.0
  Pr  Pr3  1  0.002  0.875  0.627  1.0
  Pr  Pr4  1  0.125  0.752  0.127  1.0
  Pr  Pr5  1  0.248  0.375  0.373  1.0
  S  S6  1  0.892  0.981  0.246  1.0
  S  S7  1  0.515  0.769  0.410  1.0
  S  S8  1  0.896  0.485  0.254  1.0
  S  S9  1  0.231  0.642  0.746  1.0
  S  S10  1  0.735  0.646  0.754  1.0
  S  S11  1  0.354  0.108  0.090  1.0
  S  S12  1  0.019  0.265  0.910  1.0
  S  S13  1  0.358  0.104  0.590  1.0
[/CIF]
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