The compound described by Na3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Na site, Na(2) is bonded to six equivalent Se(1) atoms to form distorted corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Sb(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Sb(1) atom to form a mixture of distorted corner, edge, and face-sharing SeNa6Sb pentagonal bipyramids. is represented by the CIF file [CIF]
data_Na3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   8.992
_cell_length_c   8.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.116
_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  0.918  0.418  0.082  1.0
  Na  Na1  1  0.418  0.082  0.918  1.0
  Na  Na2  1  0.082  0.918  0.418  1.0
  Na  Na3  1  0.582  0.582  0.582  1.0
  Na  Na4  1  0.178  0.678  0.822  1.0
  Na  Na5  1  0.678  0.822  0.178  1.0
  Na  Na6  1  0.822  0.178  0.678  1.0
  Na  Na7  1  0.322  0.322  0.322  1.0
  Na  Na8  1  0.686  0.186  0.314  1.0
  Na  Na9  1  0.186  0.314  0.686  1.0
  Na  Na10  1  0.314  0.686  0.186  1.0
  Na  Na11  1  0.814  0.814  0.814  1.0
  Sb  Sb12  1  0.463  0.963  0.537  1.0
  Sb  Sb13  1  0.963  0.537  0.463  1.0
  Sb  Sb14  1  0.537  0.463  0.963  1.0
  Sb  Sb15  1  0.037  0.037  0.037  1.0
  Se  Se16  1  0.999  0.763  0.114  1.0
  Se  Se17  1  0.886  0.499  0.737  1.0
  Se  Se18  1  0.263  0.386  0.001  1.0
  Se  Se19  1  0.499  0.737  0.886  1.0
  Se  Se20  1  0.386  0.001  0.263  1.0
  Se  Se21  1  0.763  0.114  0.999  1.0
  Se  Se22  1  0.001  0.263  0.386  1.0
  Se  Se23  1  0.114  0.999  0.763  1.0
  Se  Se24  1  0.737  0.886  0.499  1.0
  Se  Se25  1  0.501  0.237  0.614  1.0
  Se  Se26  1  0.614  0.501  0.237  1.0
  Se  Se27  1  0.237  0.614  0.501  1.0
[/CIF]
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The compound described by Na3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Na site, Na(2) is bonded to six equivalent Se(1) atoms to form distorted corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Sb(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Sb(1) atom to form a mixture of distorted corner, edge, and face-sharing SeNa6Sb pentagonal bipyramids. is represented by the CIF file [CIF]
data_Na3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   8.992
_cell_length_c   8.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.116
_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  0.918  0.418  0.082  1.0
  Na  Na1  1  0.418  0.082  0.918  1.0
  Na  Na2  1  0.082  0.918  0.418  1.0
  Na  Na3  1  0.582  0.582  0.582  1.0
  Na  Na4  1  0.178  0.678  0.822  1.0
  Na  Na5  1  0.678  0.822  0.178  1.0
  Na  Na6  1  0.822  0.178  0.678  1.0
  Na  Na7  1  0.322  0.322  0.322  1.0
  Na  Na8  1  0.686  0.186  0.314  1.0
  Na  Na9  1  0.186  0.314  0.686  1.0
  Na  Na10  1  0.314  0.686  0.186  1.0
  Na  Na11  1  0.814  0.814  0.814  1.0
  Sb  Sb12  1  0.463  0.963  0.537  1.0
  Sb  Sb13  1  0.963  0.537  0.463  1.0
  Sb  Sb14  1  0.537  0.463  0.963  1.0
  Sb  Sb15  1  0.037  0.037  0.037  1.0
  Se  Se16  1  0.999  0.763  0.114  1.0
  Se  Se17  1  0.886  0.499  0.737  1.0
  Se  Se18  1  0.263  0.386  0.001  1.0
  Se  Se19  1  0.499  0.737  0.886  1.0
  Se  Se20  1  0.386  0.001  0.263  1.0
  Se  Se21  1  0.763  0.114  0.999  1.0
  Se  Se22  1  0.001  0.263  0.386  1.0
  Se  Se23  1  0.114  0.999  0.763  1.0
  Se  Se24  1  0.737  0.886  0.499  1.0
  Se  Se25  1  0.501  0.237  0.614  1.0
  Se  Se26  1  0.614  0.501  0.237  1.0
  Se  Se27  1  0.237  0.614  0.501  1.0
[/CIF]
.