The compound described by NaY3SiS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(1) atoms to form face-sharing NaS6 octahedra. Y(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1) and four equivalent Y(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y(1) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Y(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_NaY3SiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.985
_cell_length_b   9.985
_cell_length_c   5.756
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   497.011
_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  0.000  0.000  0.038  1.0
  Na  Na1  1  0.000  0.000  0.538  1.0
  Y  Y2  1  0.131  0.769  0.754  1.0
  Y  Y3  1  0.362  0.131  0.254  1.0
  Y  Y4  1  0.231  0.362  0.754  1.0
  Y  Y5  1  0.638  0.869  0.754  1.0
  Y  Y6  1  0.769  0.638  0.254  1.0
  Y  Y7  1  0.869  0.231  0.254  1.0
  Si  Si8  1  0.667  0.333  0.666  1.0
  Si  Si9  1  0.333  0.667  0.166  1.0
  S  S10  1  0.097  0.835  0.291  1.0
  S  S11  1  0.737  0.903  0.291  1.0
  S  S12  1  0.835  0.737  0.791  1.0
  S  S13  1  0.903  0.165  0.791  1.0
  S  S14  1  0.523  0.414  0.515  1.0
  S  S15  1  0.165  0.263  0.291  1.0
  S  S16  1  0.333  0.667  0.535  1.0
  S  S17  1  0.667  0.333  0.035  1.0
  S  S18  1  0.414  0.891  0.015  1.0
  S  S19  1  0.109  0.523  0.015  1.0
  S  S20  1  0.477  0.586  0.015  1.0
  S  S21  1  0.586  0.109  0.515  1.0
  S  S22  1  0.891  0.477  0.515  1.0
  S  S23  1  0.263  0.097  0.791  1.0
[/CIF]
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The compound described by NaY3SiS7 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded to six equivalent S(1) atoms to form face-sharing NaS6 octahedra. Y(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1) and four equivalent Y(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y(1) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Y(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_NaY3SiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.985
_cell_length_b   9.985
_cell_length_c   5.756
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   497.011
_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  0.000  0.000  0.038  1.0
  Na  Na1  1  0.000  0.000  0.538  1.0
  Y  Y2  1  0.131  0.769  0.754  1.0
  Y  Y3  1  0.362  0.131  0.254  1.0
  Y  Y4  1  0.231  0.362  0.754  1.0
  Y  Y5  1  0.638  0.869  0.754  1.0
  Y  Y6  1  0.769  0.638  0.254  1.0
  Y  Y7  1  0.869  0.231  0.254  1.0
  Si  Si8  1  0.667  0.333  0.666  1.0
  Si  Si9  1  0.333  0.667  0.166  1.0
  S  S10  1  0.097  0.835  0.291  1.0
  S  S11  1  0.737  0.903  0.291  1.0
  S  S12  1  0.835  0.737  0.791  1.0
  S  S13  1  0.903  0.165  0.791  1.0
  S  S14  1  0.523  0.414  0.515  1.0
  S  S15  1  0.165  0.263  0.291  1.0
  S  S16  1  0.333  0.667  0.535  1.0
  S  S17  1  0.667  0.333  0.035  1.0
  S  S18  1  0.414  0.891  0.015  1.0
  S  S19  1  0.109  0.523  0.015  1.0
  S  S20  1  0.477  0.586  0.015  1.0
  S  S21  1  0.586  0.109  0.515  1.0
  S  S22  1  0.891  0.477  0.515  1.0
  S  S23  1  0.263  0.097  0.791  1.0
[/CIF]
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