The crystal structure described by Na3GeSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar 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 in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom. In the third Se site, Se(3) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom to form distorted face-sharing SeNa6Ge pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.900
_cell_length_b   8.238
_cell_length_c   8.370
_cell_angle_alpha   60.721
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.709
_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  0.271  0.223  0.533  1.0
  Na  Na1  1  0.771  0.277  0.467  1.0
  Na  Na2  1  0.729  0.777  0.467  1.0
  Na  Na3  1  0.229  0.723  0.533  1.0
  Na  Na4  1  0.559  0.014  0.770  1.0
  Na  Na5  1  0.059  0.486  0.230  1.0
  Na  Na6  1  0.441  0.986  0.230  1.0
  Na  Na7  1  0.941  0.514  0.770  1.0
  Na  Na8  1  0.163  0.976  0.005  1.0
  Na  Na9  1  0.663  0.524  0.995  1.0
  Na  Na10  1  0.837  0.024  0.995  1.0
  Na  Na11  1  0.337  0.476  0.005  1.0
  Ge  Ge12  1  0.990  0.963  0.659  1.0
  Ge  Ge13  1  0.490  0.537  0.341  1.0
  Ge  Ge14  1  0.010  0.037  0.341  1.0
  Ge  Ge15  1  0.510  0.463  0.659  1.0
  Se  Se16  1  0.380  0.227  0.839  1.0
  Se  Se17  1  0.880  0.273  0.161  1.0
  Se  Se18  1  0.620  0.773  0.161  1.0
  Se  Se19  1  0.120  0.727  0.839  1.0
  Se  Se20  1  0.470  0.737  0.670  1.0
  Se  Se21  1  0.970  0.763  0.330  1.0
  Se  Se22  1  0.530  0.263  0.330  1.0
  Se  Se23  1  0.030  0.237  0.670  1.0
  Se  Se24  1  0.698  0.365  0.746  1.0
  Se  Se25  1  0.198  0.135  0.254  1.0
  Se  Se26  1  0.302  0.635  0.254  1.0
  Se  Se27  1  0.802  0.865  0.746  1.0
[/CIF]
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The crystal structure described by Na3GeSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar 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 in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom. In the third Se site, Se(3) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ge(1) atom to form distorted face-sharing SeNa6Ge pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.900
_cell_length_b   8.238
_cell_length_c   8.370
_cell_angle_alpha   60.721
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.709
_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  0.271  0.223  0.533  1.0
  Na  Na1  1  0.771  0.277  0.467  1.0
  Na  Na2  1  0.729  0.777  0.467  1.0
  Na  Na3  1  0.229  0.723  0.533  1.0
  Na  Na4  1  0.559  0.014  0.770  1.0
  Na  Na5  1  0.059  0.486  0.230  1.0
  Na  Na6  1  0.441  0.986  0.230  1.0
  Na  Na7  1  0.941  0.514  0.770  1.0
  Na  Na8  1  0.163  0.976  0.005  1.0
  Na  Na9  1  0.663  0.524  0.995  1.0
  Na  Na10  1  0.837  0.024  0.995  1.0
  Na  Na11  1  0.337  0.476  0.005  1.0
  Ge  Ge12  1  0.990  0.963  0.659  1.0
  Ge  Ge13  1  0.490  0.537  0.341  1.0
  Ge  Ge14  1  0.010  0.037  0.341  1.0
  Ge  Ge15  1  0.510  0.463  0.659  1.0
  Se  Se16  1  0.380  0.227  0.839  1.0
  Se  Se17  1  0.880  0.273  0.161  1.0
  Se  Se18  1  0.620  0.773  0.161  1.0
  Se  Se19  1  0.120  0.727  0.839  1.0
  Se  Se20  1  0.470  0.737  0.670  1.0
  Se  Se21  1  0.970  0.763  0.330  1.0
  Se  Se22  1  0.530  0.263  0.330  1.0
  Se  Se23  1  0.030  0.237  0.670  1.0
  Se  Se24  1  0.698  0.365  0.746  1.0
  Se  Se25  1  0.198  0.135  0.254  1.0
  Se  Se26  1  0.302  0.635  0.254  1.0
  Se  Se27  1  0.802  0.865  0.746  1.0
[/CIF]
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