The material structure described by BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Pt(1) and six equivalent S(1) atoms. Pt(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to four equivalent Pt(1) atoms to form corner-sharing SPt4 tetrahedra. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pt(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPt2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.824
_cell_length_b   6.824
_cell_length_c   12.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.786
_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  0.677  0.677  0.000  1.0
  Ba  Ba1  1  0.177  0.823  0.750  1.0
  Ba  Ba2  1  0.823  0.177  0.250  1.0
  Ba  Ba3  1  0.323  0.323  0.500  1.0
  Pt  Pt4  1  0.750  0.007  0.625  1.0
  Pt  Pt5  1  0.993  0.250  0.875  1.0
  Pt  Pt6  1  0.007  0.750  0.375  1.0
  Pt  Pt7  1  0.250  0.493  0.125  1.0
  Pt  Pt8  1  0.750  0.507  0.625  1.0
  Pt  Pt9  1  0.493  0.250  0.875  1.0
  Pt  Pt10  1  0.507  0.750  0.375  1.0
  Pt  Pt11  1  0.250  0.993  0.125  1.0
  S  S12  1  0.256  0.836  0.495  1.0
  S  S13  1  0.744  0.164  0.995  1.0
  S  S14  1  0.836  0.256  0.505  1.0
  S  S15  1  0.336  0.244  0.245  1.0
  S  S16  1  0.664  0.756  0.745  1.0
  S  S17  1  0.244  0.336  0.755  1.0
  S  S18  1  0.756  0.664  0.255  1.0
  S  S19  1  0.244  0.244  0.000  1.0
  S  S20  1  0.756  0.756  0.500  1.0
  S  S21  1  0.744  0.256  0.750  1.0
  S  S22  1  0.256  0.744  0.250  1.0
  S  S23  1  0.164  0.744  0.005  1.0
[/CIF]
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The material structure described by BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Pt(1) and six equivalent S(1) atoms. Pt(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to four equivalent Pt(1) atoms to form corner-sharing SPt4 tetrahedra. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pt(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPt2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.824
_cell_length_b   6.824
_cell_length_c   12.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.786
_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  0.677  0.677  0.000  1.0
  Ba  Ba1  1  0.177  0.823  0.750  1.0
  Ba  Ba2  1  0.823  0.177  0.250  1.0
  Ba  Ba3  1  0.323  0.323  0.500  1.0
  Pt  Pt4  1  0.750  0.007  0.625  1.0
  Pt  Pt5  1  0.993  0.250  0.875  1.0
  Pt  Pt6  1  0.007  0.750  0.375  1.0
  Pt  Pt7  1  0.250  0.493  0.125  1.0
  Pt  Pt8  1  0.750  0.507  0.625  1.0
  Pt  Pt9  1  0.493  0.250  0.875  1.0
  Pt  Pt10  1  0.507  0.750  0.375  1.0
  Pt  Pt11  1  0.250  0.993  0.125  1.0
  S  S12  1  0.256  0.836  0.495  1.0
  S  S13  1  0.744  0.164  0.995  1.0
  S  S14  1  0.836  0.256  0.505  1.0
  S  S15  1  0.336  0.244  0.245  1.0
  S  S16  1  0.664  0.756  0.745  1.0
  S  S17  1  0.244  0.336  0.755  1.0
  S  S18  1  0.756  0.664  0.255  1.0
  S  S19  1  0.244  0.244  0.000  1.0
  S  S20  1  0.756  0.756  0.500  1.0
  S  S21  1  0.744  0.256  0.750  1.0
  S  S22  1  0.256  0.744  0.250  1.0
  S  S23  1  0.164  0.744  0.005  1.0
[/CIF]
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