The material described by BaPS3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. is represented by the CIF file [CIF]
data_BaPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.830
_cell_length_b   6.805
_cell_length_c   11.997
_cell_angle_alpha   56.648
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   533.988
_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  0.900  0.702  0.754  1.0
  Ba  Ba1  1  0.400  0.298  0.746  1.0
  Ba  Ba2  1  0.100  0.298  0.246  1.0
  Ba  Ba3  1  0.600  0.702  0.254  1.0
  P  P4  1  0.891  0.387  0.562  1.0
  P  P5  1  0.391  0.613  0.938  1.0
  P  P6  1  0.109  0.613  0.438  1.0
  P  P7  1  0.609  0.387  0.062  1.0
  S  S8  1  0.520  0.181  0.250  1.0
  S  S9  1  0.020  0.819  0.250  1.0
  S  S10  1  0.480  0.819  0.750  1.0
  S  S11  1  0.980  0.181  0.750  1.0
  S  S12  1  0.690  0.215  0.978  1.0
  S  S13  1  0.190  0.785  0.522  1.0
  S  S14  1  0.310  0.785  0.022  1.0
  S  S15  1  0.810  0.215  0.478  1.0
  S  S16  1  0.788  0.619  0.043  1.0
  S  S17  1  0.288  0.381  0.457  1.0
  S  S18  1  0.212  0.381  0.957  1.0
  S  S19  1  0.712  0.619  0.543  1.0
[/CIF]
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The material described by BaPS3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. is represented by the CIF file [CIF]
data_BaPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.830
_cell_length_b   6.805
_cell_length_c   11.997
_cell_angle_alpha   56.648
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   533.988
_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  0.900  0.702  0.754  1.0
  Ba  Ba1  1  0.400  0.298  0.746  1.0
  Ba  Ba2  1  0.100  0.298  0.246  1.0
  Ba  Ba3  1  0.600  0.702  0.254  1.0
  P  P4  1  0.891  0.387  0.562  1.0
  P  P5  1  0.391  0.613  0.938  1.0
  P  P6  1  0.109  0.613  0.438  1.0
  P  P7  1  0.609  0.387  0.062  1.0
  S  S8  1  0.520  0.181  0.250  1.0
  S  S9  1  0.020  0.819  0.250  1.0
  S  S10  1  0.480  0.819  0.750  1.0
  S  S11  1  0.980  0.181  0.750  1.0
  S  S12  1  0.690  0.215  0.978  1.0
  S  S13  1  0.190  0.785  0.522  1.0
  S  S14  1  0.310  0.785  0.022  1.0
  S  S15  1  0.810  0.215  0.478  1.0
  S  S16  1  0.788  0.619  0.043  1.0
  S  S17  1  0.288  0.381  0.457  1.0
  S  S18  1  0.212  0.381  0.957  1.0
  S  S19  1  0.712  0.619  0.543  1.0
[/CIF]
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