The crystal structure described by Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Na(1) and three equivalent Zn(1) atoms. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Zn(1) atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°. is represented by the CIF card [CIF]
data_Na2Zn2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   7.019
_cell_length_c   7.042
_cell_angle_alpha   61.928
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.327
_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  0.837  0.855  0.401  1.0
  Na  Na1  1  0.337  0.145  0.099  1.0
  Na  Na2  1  0.163  0.145  0.599  1.0
  Na  Na3  1  0.663  0.855  0.901  1.0
  Zn  Zn4  1  0.118  0.659  0.069  1.0
  Zn  Zn5  1  0.618  0.341  0.431  1.0
  Zn  Zn6  1  0.882  0.341  0.931  1.0
  Zn  Zn7  1  0.382  0.659  0.569  1.0
  S  S8  1  0.406  0.635  0.241  1.0
  S  S9  1  0.906  0.365  0.259  1.0
  S  S10  1  0.594  0.365  0.759  1.0
  S  S11  1  0.094  0.635  0.741  1.0
  S  S12  1  0.000  0.000  0.000  1.0
  S  S13  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Na(1) and three equivalent Zn(1) atoms. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Zn(1) atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°. is represented by the CIF card [CIF]
data_Na2Zn2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   7.019
_cell_length_c   7.042
_cell_angle_alpha   61.928
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.327
_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  0.837  0.855  0.401  1.0
  Na  Na1  1  0.337  0.145  0.099  1.0
  Na  Na2  1  0.163  0.145  0.599  1.0
  Na  Na3  1  0.663  0.855  0.901  1.0
  Zn  Zn4  1  0.118  0.659  0.069  1.0
  Zn  Zn5  1  0.618  0.341  0.431  1.0
  Zn  Zn6  1  0.882  0.341  0.931  1.0
  Zn  Zn7  1  0.382  0.659  0.569  1.0
  S  S8  1  0.406  0.635  0.241  1.0
  S  S9  1  0.906  0.365  0.259  1.0
  S  S10  1  0.594  0.365  0.759  1.0
  S  S11  1  0.094  0.635  0.741  1.0
  S  S12  1  0.000  0.000  0.000  1.0
  S  S13  1  0.500  0.000  0.500  1.0
[/CIF]
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