The material structure described by Na4ZnSe3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the third Na site, Na(3) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted corner-sharing NaSe4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a trigonal planar geometry to one Se(1), one Se(2), and one Se(3) atom. Zn(1) is bonded in a trigonal planar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Zn(1) atom to form a mixture of corner and edge-sharing SeNa5Zn octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second Se site, Se(2) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SeNa5Zn octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Na4ZnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   7.852
_cell_length_c   9.999
_cell_angle_alpha   69.877
_cell_angle_beta   69.877
_cell_angle_gamma   55.589
_symmetry_Int_Tables_number   1
_cell_volume   468.600
_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  0.235  0.807  0.600  1.0
  Na  Na1  1  0.604  0.269  0.790  1.0
  Na  Na2  1  0.269  0.604  0.290  1.0
  Na  Na3  1  0.807  0.235  0.100  1.0
  Na  Na4  1  0.771  0.457  0.378  1.0
  Na  Na5  1  0.048  0.376  0.695  1.0
  Na  Na6  1  0.457  0.771  0.878  1.0
  Na  Na7  1  0.376  0.048  0.195  1.0
  Zn  Zn8  1  0.002  0.702  0.002  1.0
  Zn  Zn9  1  0.702  0.002  0.502  1.0
  Se  Se10  1  0.012  0.017  0.855  1.0
  Se  Se11  1  0.017  0.012  0.355  1.0
  Se  Se12  1  0.432  0.350  0.551  1.0
  Se  Se13  1  0.350  0.432  0.051  1.0
  Se  Se14  1  0.672  0.695  0.584  1.0
  Se  Se15  1  0.695  0.672  0.084  1.0
[/CIF]
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The material structure described by Na4ZnSe3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the third Na site, Na(3) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted corner-sharing NaSe4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a trigonal planar geometry to one Se(1), one Se(2), and one Se(3) atom. Zn(1) is bonded in a trigonal planar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Zn(1) atom to form a mixture of corner and edge-sharing SeNa5Zn octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second Se site, Se(2) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SeNa5Zn octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Na4ZnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   7.852
_cell_length_c   9.999
_cell_angle_alpha   69.877
_cell_angle_beta   69.877
_cell_angle_gamma   55.589
_symmetry_Int_Tables_number   1
_cell_volume   468.600
_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  0.235  0.807  0.600  1.0
  Na  Na1  1  0.604  0.269  0.790  1.0
  Na  Na2  1  0.269  0.604  0.290  1.0
  Na  Na3  1  0.807  0.235  0.100  1.0
  Na  Na4  1  0.771  0.457  0.378  1.0
  Na  Na5  1  0.048  0.376  0.695  1.0
  Na  Na6  1  0.457  0.771  0.878  1.0
  Na  Na7  1  0.376  0.048  0.195  1.0
  Zn  Zn8  1  0.002  0.702  0.002  1.0
  Zn  Zn9  1  0.702  0.002  0.502  1.0
  Se  Se10  1  0.012  0.017  0.855  1.0
  Se  Se11  1  0.017  0.012  0.355  1.0
  Se  Se12  1  0.432  0.350  0.551  1.0
  Se  Se13  1  0.350  0.432  0.051  1.0
  Se  Se14  1  0.672  0.695  0.584  1.0
  Se  Se15  1  0.695  0.672  0.084  1.0
[/CIF]
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