The material structure described by Na2Zn2S3 is Ilmenite-like structured and crystallizes in the tetragonal P4_32_12 space group. Na(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent Zn(1) atoms to form distorted SNa3Zn3 octahedra that share corners with six equivalent S(2)Na2Zn2 trigonal pyramids and edges with six equivalent S(1)Na3Zn3 octahedra. In the second S site, S(2) is bonded to two equivalent Na(1) and two equivalent Zn(1) atoms to form distorted corner-sharing SNa2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Zn2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   11.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.934
_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  0.965  0.245  0.397  1.0
  Na  Na1  1  0.035  0.755  0.897  1.0
  Na  Na2  1  0.745  0.535  0.647  1.0
  Na  Na3  1  0.255  0.465  0.147  1.0
  Na  Na4  1  0.755  0.035  0.103  1.0
  Na  Na5  1  0.245  0.965  0.603  1.0
  Na  Na6  1  0.535  0.745  0.353  1.0
  Na  Na7  1  0.465  0.255  0.853  1.0
  Zn  Zn8  1  0.237  0.952  0.135  1.0
  Zn  Zn9  1  0.763  0.048  0.635  1.0
  Zn  Zn10  1  0.452  0.263  0.385  1.0
  Zn  Zn11  1  0.548  0.737  0.885  1.0
  Zn  Zn12  1  0.048  0.763  0.365  1.0
  Zn  Zn13  1  0.952  0.237  0.865  1.0
  Zn  Zn14  1  0.263  0.452  0.615  1.0
  Zn  Zn15  1  0.737  0.548  0.115  1.0
  S  S16  1  0.518  0.240  0.589  1.0
  S  S17  1  0.482  0.760  0.089  1.0
  S  S18  1  0.740  0.982  0.839  1.0
  S  S19  1  0.260  0.018  0.339  1.0
  S  S20  1  0.760  0.482  0.911  1.0
  S  S21  1  0.240  0.518  0.411  1.0
  S  S22  1  0.982  0.740  0.161  1.0
  S  S23  1  0.018  0.260  0.661  1.0
  S  S24  1  0.679  0.321  0.250  1.0
  S  S25  1  0.321  0.679  0.750  1.0
  S  S26  1  0.821  0.821  0.500  1.0
  S  S27  1  0.179  0.179  0.000  1.0
[/CIF]
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The material structure described by Na2Zn2S3 is Ilmenite-like structured and crystallizes in the tetragonal P4_32_12 space group. Na(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent Zn(1) atoms to form distorted SNa3Zn3 octahedra that share corners with six equivalent S(2)Na2Zn2 trigonal pyramids and edges with six equivalent S(1)Na3Zn3 octahedra. In the second S site, S(2) is bonded to two equivalent Na(1) and two equivalent Zn(1) atoms to form distorted corner-sharing SNa2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Zn2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   11.273
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.934
_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  0.965  0.245  0.397  1.0
  Na  Na1  1  0.035  0.755  0.897  1.0
  Na  Na2  1  0.745  0.535  0.647  1.0
  Na  Na3  1  0.255  0.465  0.147  1.0
  Na  Na4  1  0.755  0.035  0.103  1.0
  Na  Na5  1  0.245  0.965  0.603  1.0
  Na  Na6  1  0.535  0.745  0.353  1.0
  Na  Na7  1  0.465  0.255  0.853  1.0
  Zn  Zn8  1  0.237  0.952  0.135  1.0
  Zn  Zn9  1  0.763  0.048  0.635  1.0
  Zn  Zn10  1  0.452  0.263  0.385  1.0
  Zn  Zn11  1  0.548  0.737  0.885  1.0
  Zn  Zn12  1  0.048  0.763  0.365  1.0
  Zn  Zn13  1  0.952  0.237  0.865  1.0
  Zn  Zn14  1  0.263  0.452  0.615  1.0
  Zn  Zn15  1  0.737  0.548  0.115  1.0
  S  S16  1  0.518  0.240  0.589  1.0
  S  S17  1  0.482  0.760  0.089  1.0
  S  S18  1  0.740  0.982  0.839  1.0
  S  S19  1  0.260  0.018  0.339  1.0
  S  S20  1  0.760  0.482  0.911  1.0
  S  S21  1  0.240  0.518  0.411  1.0
  S  S22  1  0.982  0.740  0.161  1.0
  S  S23  1  0.018  0.260  0.661  1.0
  S  S24  1  0.679  0.321  0.250  1.0
  S  S25  1  0.321  0.679  0.750  1.0
  S  S26  1  0.821  0.821  0.500  1.0
  S  S27  1  0.179  0.179  0.000  1.0
[/CIF]
.