The structure described by Na3PS4 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 pentagonal pyramids that share corners with eight equivalent Na(1)S6 pentagonal pyramids, corners with two equivalent P(1)S4 tetrahedra, edges with two equivalent Na(1)S6 pentagonal pyramids, and edges with two equivalent P(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. P(1) is bonded to four equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Na(1)S6 pentagonal pyramids and edges with four equivalent Na(1)S6 pentagonal pyramids. S(1) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.924
_cell_length_b   6.924
_cell_length_c   7.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.260
_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
  Na  Na0  1  0.000  0.500  0.420  1.0
  Na  Na1  1  0.500  0.000  0.580  1.0
  Na  Na2  1  0.500  0.000  0.080  1.0
  Na  Na3  1  0.000  0.500  0.920  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Na  Na5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.310  0.348  0.166  1.0
  S  S9  1  0.348  0.690  0.834  1.0
  S  S10  1  0.652  0.310  0.834  1.0
  S  S11  1  0.810  0.152  0.334  1.0
  S  S12  1  0.190  0.848  0.334  1.0
  S  S13  1  0.690  0.652  0.166  1.0
  S  S14  1  0.152  0.190  0.666  1.0
  S  S15  1  0.848  0.810  0.666  1.0
[/CIF]
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The structure described by Na3PS4 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 pentagonal pyramids that share corners with eight equivalent Na(1)S6 pentagonal pyramids, corners with two equivalent P(1)S4 tetrahedra, edges with two equivalent Na(1)S6 pentagonal pyramids, and edges with two equivalent P(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. P(1) is bonded to four equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Na(1)S6 pentagonal pyramids and edges with four equivalent Na(1)S6 pentagonal pyramids. S(1) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.924
_cell_length_b   6.924
_cell_length_c   7.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.260
_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
  Na  Na0  1  0.000  0.500  0.420  1.0
  Na  Na1  1  0.500  0.000  0.580  1.0
  Na  Na2  1  0.500  0.000  0.080  1.0
  Na  Na3  1  0.000  0.500  0.920  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Na  Na5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.310  0.348  0.166  1.0
  S  S9  1  0.348  0.690  0.834  1.0
  S  S10  1  0.652  0.310  0.834  1.0
  S  S11  1  0.810  0.152  0.334  1.0
  S  S12  1  0.190  0.848  0.334  1.0
  S  S13  1  0.690  0.652  0.166  1.0
  S  S14  1  0.152  0.190  0.666  1.0
  S  S15  1  0.848  0.810  0.666  1.0
[/CIF]
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