The material described by Ba3(PS4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(8), two equivalent S(7), three equivalent S(1), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(6), one S(7), two equivalent S(5), and two equivalent S(8) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(5), two equivalent S(6), three equivalent S(3), and three equivalent S(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(6), and one S(8) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(5), and one S(7) atom. There are eight inequivalent S sites. In the first S site, S(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(3), and one P(1) atom. In the second S site, S(7) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the third S site, S(8) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the fourth S site, S(1) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one P(2) atom. In the fifth S site, S(2) is bonded to one Ba(2), three equivalent Ba(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing SBa4P square pyramids. In the sixth S site, S(3) is bonded to one Ba(2), three equivalent Ba(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing SBa4P square pyramids. In the seventh S site, S(4) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(3), and one P(1) atom. In the eighth S site, S(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   11.809
_cell_length_c   17.500
_cell_angle_alpha   89.819
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1377.544
_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  0.485  0.830  0.426  1.0
  Ba  Ba1  1  0.015  0.330  0.426  1.0
  Ba  Ba2  1  0.049  0.023  0.748  1.0
  Ba  Ba3  1  0.492  0.842  0.926  1.0
  Ba  Ba4  1  0.992  0.658  0.074  1.0
  Ba  Ba5  1  0.549  0.477  0.252  1.0
  Ba  Ba6  1  0.008  0.342  0.926  1.0
  Ba  Ba7  1  0.508  0.158  0.074  1.0
  Ba  Ba8  1  0.985  0.670  0.574  1.0
  Ba  Ba9  1  0.515  0.170  0.574  1.0
  Ba  Ba10  1  0.451  0.523  0.748  1.0
  Ba  Ba11  1  0.951  0.977  0.252  1.0
  P  P12  1  0.464  0.838  0.140  1.0
  P  P13  1  0.482  0.830  0.640  1.0
  P  P14  1  0.982  0.670  0.360  1.0
  P  P15  1  0.018  0.330  0.640  1.0
  P  P16  1  0.518  0.170  0.360  1.0
  P  P17  1  0.536  0.162  0.860  1.0
  P  P18  1  0.964  0.662  0.860  1.0
  P  P19  1  0.036  0.338  0.140  1.0
  S  S20  1  0.733  0.075  0.414  1.0
  S  S21  1  0.012  0.175  0.586  1.0
  S  S22  1  0.276  0.098  0.907  1.0
  S  S23  1  0.269  0.405  0.079  1.0
  S  S24  1  0.267  0.925  0.586  1.0
  S  S25  1  0.233  0.425  0.586  1.0
  S  S26  1  0.724  0.902  0.093  1.0
  S  S27  1  0.767  0.575  0.414  1.0
  S  S28  1  0.731  0.595  0.921  1.0
  S  S29  1  0.107  0.303  0.749  1.0
  S  S30  1  0.893  0.697  0.251  1.0
  S  S31  1  0.488  0.675  0.586  1.0
  S  S32  1  0.035  0.168  0.120  1.0
  S  S33  1  0.465  0.668  0.120  1.0
  S  S34  1  0.512  0.325  0.414  1.0
  S  S35  1  0.988  0.825  0.414  1.0
  S  S36  1  0.749  0.405  0.619  1.0
  S  S37  1  0.224  0.598  0.907  1.0
  S  S38  1  0.607  0.197  0.251  1.0
  S  S39  1  0.249  0.095  0.381  1.0
  S  S40  1  0.965  0.832  0.880  1.0
  S  S41  1  0.535  0.332  0.880  1.0
  S  S42  1  0.936  0.607  0.751  1.0
  S  S43  1  0.751  0.905  0.619  1.0
  S  S44  1  0.251  0.595  0.381  1.0
  S  S45  1  0.064  0.393  0.249  1.0
  S  S46  1  0.436  0.893  0.249  1.0
  S  S47  1  0.776  0.402  0.093  1.0
  S  S48  1  0.564  0.107  0.751  1.0
  S  S49  1  0.769  0.095  0.921  1.0
  S  S50  1  0.393  0.803  0.749  1.0
  S  S51  1  0.231  0.905  0.079  1.0
[/CIF]
.
The material described by Ba3(PS4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(8), two equivalent S(7), three equivalent S(1), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(6), one S(7), two equivalent S(5), and two equivalent S(8) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(5), two equivalent S(6), three equivalent S(3), and three equivalent S(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(6), and one S(8) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(5), and one S(7) atom. There are eight inequivalent S sites. In the first S site, S(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(3), and one P(1) atom. In the second S site, S(7) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the third S site, S(8) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the fourth S site, S(1) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one P(2) atom. In the fifth S site, S(2) is bonded to one Ba(2), three equivalent Ba(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing SBa4P square pyramids. In the sixth S site, S(3) is bonded to one Ba(2), three equivalent Ba(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing SBa4P square pyramids. In the seventh S site, S(4) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(3), and one P(1) atom. In the eighth S site, S(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Ba3(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   11.809
_cell_length_c   17.500
_cell_angle_alpha   89.819
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1377.544
_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  0.485  0.830  0.426  1.0
  Ba  Ba1  1  0.015  0.330  0.426  1.0
  Ba  Ba2  1  0.049  0.023  0.748  1.0
  Ba  Ba3  1  0.492  0.842  0.926  1.0
  Ba  Ba4  1  0.992  0.658  0.074  1.0
  Ba  Ba5  1  0.549  0.477  0.252  1.0
  Ba  Ba6  1  0.008  0.342  0.926  1.0
  Ba  Ba7  1  0.508  0.158  0.074  1.0
  Ba  Ba8  1  0.985  0.670  0.574  1.0
  Ba  Ba9  1  0.515  0.170  0.574  1.0
  Ba  Ba10  1  0.451  0.523  0.748  1.0
  Ba  Ba11  1  0.951  0.977  0.252  1.0
  P  P12  1  0.464  0.838  0.140  1.0
  P  P13  1  0.482  0.830  0.640  1.0
  P  P14  1  0.982  0.670  0.360  1.0
  P  P15  1  0.018  0.330  0.640  1.0
  P  P16  1  0.518  0.170  0.360  1.0
  P  P17  1  0.536  0.162  0.860  1.0
  P  P18  1  0.964  0.662  0.860  1.0
  P  P19  1  0.036  0.338  0.140  1.0
  S  S20  1  0.733  0.075  0.414  1.0
  S  S21  1  0.012  0.175  0.586  1.0
  S  S22  1  0.276  0.098  0.907  1.0
  S  S23  1  0.269  0.405  0.079  1.0
  S  S24  1  0.267  0.925  0.586  1.0
  S  S25  1  0.233  0.425  0.586  1.0
  S  S26  1  0.724  0.902  0.093  1.0
  S  S27  1  0.767  0.575  0.414  1.0
  S  S28  1  0.731  0.595  0.921  1.0
  S  S29  1  0.107  0.303  0.749  1.0
  S  S30  1  0.893  0.697  0.251  1.0
  S  S31  1  0.488  0.675  0.586  1.0
  S  S32  1  0.035  0.168  0.120  1.0
  S  S33  1  0.465  0.668  0.120  1.0
  S  S34  1  0.512  0.325  0.414  1.0
  S  S35  1  0.988  0.825  0.414  1.0
  S  S36  1  0.749  0.405  0.619  1.0
  S  S37  1  0.224  0.598  0.907  1.0
  S  S38  1  0.607  0.197  0.251  1.0
  S  S39  1  0.249  0.095  0.381  1.0
  S  S40  1  0.965  0.832  0.880  1.0
  S  S41  1  0.535  0.332  0.880  1.0
  S  S42  1  0.936  0.607  0.751  1.0
  S  S43  1  0.751  0.905  0.619  1.0
  S  S44  1  0.251  0.595  0.381  1.0
  S  S45  1  0.064  0.393  0.249  1.0
  S  S46  1  0.436  0.893  0.249  1.0
  S  S47  1  0.776  0.402  0.093  1.0
  S  S48  1  0.564  0.107  0.751  1.0
  S  S49  1  0.769  0.095  0.921  1.0
  S  S50  1  0.393  0.803  0.749  1.0
  S  S51  1  0.231  0.905  0.079  1.0
[/CIF]
.