The crystal structure described by Ba3(PS4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one S(2) and nine equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent S(1) atoms to form distorted BaS6 cuboctahedra that share corners with six equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2) and three equivalent S(1) atoms to form PS4 tetrahedra that share corners with three equivalent Ba(2)S6 cuboctahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted linear geometry to one Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   6.700
_cell_length_c   8.752
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.207
_cell_formula_units_Z   1
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  0.333  0.667  0.367  1.0
  Ba  Ba1  1  0.667  0.333  0.633  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  P  P3  1  0.667  0.333  0.218  1.0
  P  P4  1  0.333  0.667  0.782  1.0
  S  S5  1  0.829  0.658  0.307  1.0
  S  S6  1  0.171  0.342  0.693  1.0
  S  S7  1  0.658  0.829  0.693  1.0
  S  S8  1  0.333  0.667  0.012  1.0
  S  S9  1  0.667  0.333  0.988  1.0
  S  S10  1  0.342  0.171  0.307  1.0
  S  S11  1  0.829  0.171  0.307  1.0
  S  S12  1  0.171  0.829  0.693  1.0
[/CIF]
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The crystal structure described by Ba3(PS4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one S(2) and nine equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent S(1) atoms to form distorted BaS6 cuboctahedra that share corners with six equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2) and three equivalent S(1) atoms to form PS4 tetrahedra that share corners with three equivalent Ba(2)S6 cuboctahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted linear geometry to one Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   6.700
_cell_length_c   8.752
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.207
_cell_formula_units_Z   1
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  0.333  0.667  0.367  1.0
  Ba  Ba1  1  0.667  0.333  0.633  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  P  P3  1  0.667  0.333  0.218  1.0
  P  P4  1  0.333  0.667  0.782  1.0
  S  S5  1  0.829  0.658  0.307  1.0
  S  S6  1  0.171  0.342  0.693  1.0
  S  S7  1  0.658  0.829  0.693  1.0
  S  S8  1  0.333  0.667  0.012  1.0
  S  S9  1  0.667  0.333  0.988  1.0
  S  S10  1  0.342  0.171  0.307  1.0
  S  S11  1  0.829  0.171  0.307  1.0
  S  S12  1  0.171  0.829  0.693  1.0
[/CIF]
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