The compound described by Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with eight equivalent Na(2)S5 square pyramids, corners with eight equivalent Fe(1)S4 tetrahedra, edges with two equivalent Na(2)S5 square pyramids, edges with two equivalent Fe(1)S4 tetrahedra, and faces with two equivalent Na(1)S6 octahedra. In the second Na site, Na(2) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted NaS5 square pyramids that share corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S5 square pyramids, corners with six equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Na(1)S6 octahedra, edges with two equivalent Na(2)S5 square pyramids, edges with two equivalent Fe(1)S4 tetrahedra, and  a faceface with one Na(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 35-82°. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Na(1)S6 octahedra, corners with six equivalent Na(2)S5 square pyramids,  an edgeedge with one Na(1)S6 octahedra, edges with two equivalent Na(2)S5 square pyramids, and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-66°. There are three inequivalent S sites. In the first S site, S(3) is bonded to four equivalent Na(2) and two equivalent Fe(1) atoms to form distorted edge-sharing SNa4Fe2 pentagonal pyramids. In the second S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.663
_cell_length_b   10.499
_cell_length_c   10.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   748.498
_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
  Na  Na0  1  0.082  0.250  0.765  1.0
  Na  Na1  1  0.582  0.250  0.735  1.0
  Na  Na2  1  0.918  0.750  0.235  1.0
  Na  Na3  1  0.418  0.750  0.265  1.0
  Na  Na4  1  0.043  0.415  0.144  1.0
  Na  Na5  1  0.543  0.085  0.356  1.0
  Na  Na6  1  0.957  0.915  0.856  1.0
  Na  Na7  1  0.457  0.585  0.644  1.0
  Na  Na8  1  0.957  0.585  0.856  1.0
  Na  Na9  1  0.457  0.915  0.644  1.0
  Na  Na10  1  0.043  0.085  0.144  1.0
  Na  Na11  1  0.543  0.415  0.356  1.0
  Fe  Fe12  1  0.046  0.374  0.471  1.0
  Fe  Fe13  1  0.546  0.126  0.029  1.0
  Fe  Fe14  1  0.954  0.874  0.529  1.0
  Fe  Fe15  1  0.454  0.626  0.971  1.0
  Fe  Fe16  1  0.954  0.626  0.529  1.0
  Fe  Fe17  1  0.454  0.874  0.971  1.0
  Fe  Fe18  1  0.046  0.126  0.471  1.0
  Fe  Fe19  1  0.546  0.374  0.029  1.0
  S  S20  1  0.165  0.552  0.377  1.0
  S  S21  1  0.665  0.948  0.123  1.0
  S  S22  1  0.835  0.052  0.623  1.0
  S  S23  1  0.335  0.448  0.877  1.0
  S  S24  1  0.835  0.448  0.623  1.0
  S  S25  1  0.335  0.052  0.877  1.0
  S  S26  1  0.165  0.948  0.377  1.0
  S  S27  1  0.665  0.552  0.123  1.0
  S  S28  1  0.305  0.250  0.538  1.0
  S  S29  1  0.805  0.250  0.962  1.0
  S  S30  1  0.695  0.750  0.462  1.0
  S  S31  1  0.195  0.750  0.038  1.0
  S  S32  1  0.377  0.250  0.165  1.0
  S  S33  1  0.877  0.250  0.335  1.0
  S  S34  1  0.623  0.750  0.835  1.0
  S  S35  1  0.123  0.750  0.665  1.0
[/CIF]
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The compound described by Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with eight equivalent Na(2)S5 square pyramids, corners with eight equivalent Fe(1)S4 tetrahedra, edges with two equivalent Na(2)S5 square pyramids, edges with two equivalent Fe(1)S4 tetrahedra, and faces with two equivalent Na(1)S6 octahedra. In the second Na site, Na(2) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted NaS5 square pyramids that share corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S5 square pyramids, corners with six equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Na(1)S6 octahedra, edges with two equivalent Na(2)S5 square pyramids, edges with two equivalent Fe(1)S4 tetrahedra, and  a faceface with one Na(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 35-82°. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Na(1)S6 octahedra, corners with six equivalent Na(2)S5 square pyramids,  an edgeedge with one Na(1)S6 octahedra, edges with two equivalent Na(2)S5 square pyramids, and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-66°. There are three inequivalent S sites. In the first S site, S(3) is bonded to four equivalent Na(2) and two equivalent Fe(1) atoms to form distorted edge-sharing SNa4Fe2 pentagonal pyramids. In the second S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.663
_cell_length_b   10.499
_cell_length_c   10.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   748.498
_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
  Na  Na0  1  0.082  0.250  0.765  1.0
  Na  Na1  1  0.582  0.250  0.735  1.0
  Na  Na2  1  0.918  0.750  0.235  1.0
  Na  Na3  1  0.418  0.750  0.265  1.0
  Na  Na4  1  0.043  0.415  0.144  1.0
  Na  Na5  1  0.543  0.085  0.356  1.0
  Na  Na6  1  0.957  0.915  0.856  1.0
  Na  Na7  1  0.457  0.585  0.644  1.0
  Na  Na8  1  0.957  0.585  0.856  1.0
  Na  Na9  1  0.457  0.915  0.644  1.0
  Na  Na10  1  0.043  0.085  0.144  1.0
  Na  Na11  1  0.543  0.415  0.356  1.0
  Fe  Fe12  1  0.046  0.374  0.471  1.0
  Fe  Fe13  1  0.546  0.126  0.029  1.0
  Fe  Fe14  1  0.954  0.874  0.529  1.0
  Fe  Fe15  1  0.454  0.626  0.971  1.0
  Fe  Fe16  1  0.954  0.626  0.529  1.0
  Fe  Fe17  1  0.454  0.874  0.971  1.0
  Fe  Fe18  1  0.046  0.126  0.471  1.0
  Fe  Fe19  1  0.546  0.374  0.029  1.0
  S  S20  1  0.165  0.552  0.377  1.0
  S  S21  1  0.665  0.948  0.123  1.0
  S  S22  1  0.835  0.052  0.623  1.0
  S  S23  1  0.335  0.448  0.877  1.0
  S  S24  1  0.835  0.448  0.623  1.0
  S  S25  1  0.335  0.052  0.877  1.0
  S  S26  1  0.165  0.948  0.377  1.0
  S  S27  1  0.665  0.552  0.123  1.0
  S  S28  1  0.305  0.250  0.538  1.0
  S  S29  1  0.805  0.250  0.962  1.0
  S  S30  1  0.695  0.750  0.462  1.0
  S  S31  1  0.195  0.750  0.038  1.0
  S  S32  1  0.377  0.250  0.165  1.0
  S  S33  1  0.877  0.250  0.335  1.0
  S  S34  1  0.623  0.750  0.835  1.0
  S  S35  1  0.123  0.750  0.665  1.0
[/CIF]
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