The structure described by Na2PS3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Na site, Na(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one P(1) atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Na(1), two equivalent Na(2), and one P(1) atom to form a mixture of edge and corner-sharing SNa4P square pyramids. is represented by the CIF card [CIF]
data_Na2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.522
_cell_length_b   6.522
_cell_length_c   7.517
_cell_angle_alpha   81.367
_cell_angle_beta   81.367
_cell_angle_gamma   117.900
_symmetry_Int_Tables_number   1
_cell_volume   270.332
_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  0.338  0.662  0.000  1.0
  Na  Na1  1  0.662  0.338  0.000  1.0
  Na  Na2  1  0.184  0.816  0.500  1.0
  Na  Na3  1  0.816  0.184  0.500  1.0
  P  P4  1  0.054  0.054  0.842  1.0
  P  P5  1  0.946  0.946  0.158  1.0
  S  S6  1  0.795  0.795  0.757  1.0
  S  S7  1  0.205  0.205  0.243  1.0
  S  S8  1  0.374  0.072  0.769  1.0
  S  S9  1  0.072  0.374  0.769  1.0
  S  S10  1  0.626  0.928  0.231  1.0
  S  S11  1  0.928  0.626  0.231  1.0
[/CIF]
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The structure described by Na2PS3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Na site, Na(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one P(1) atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Na(1), two equivalent Na(2), and one P(1) atom to form a mixture of edge and corner-sharing SNa4P square pyramids. is represented by the CIF card [CIF]
data_Na2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.522
_cell_length_b   6.522
_cell_length_c   7.517
_cell_angle_alpha   81.367
_cell_angle_beta   81.367
_cell_angle_gamma   117.900
_symmetry_Int_Tables_number   1
_cell_volume   270.332
_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  0.338  0.662  0.000  1.0
  Na  Na1  1  0.662  0.338  0.000  1.0
  Na  Na2  1  0.184  0.816  0.500  1.0
  Na  Na3  1  0.816  0.184  0.500  1.0
  P  P4  1  0.054  0.054  0.842  1.0
  P  P5  1  0.946  0.946  0.158  1.0
  S  S6  1  0.795  0.795  0.757  1.0
  S  S7  1  0.205  0.205  0.243  1.0
  S  S8  1  0.374  0.072  0.769  1.0
  S  S9  1  0.072  0.374  0.769  1.0
  S  S10  1  0.626  0.928  0.231  1.0
  S  S11  1  0.928  0.626  0.231  1.0
[/CIF]
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