The material structure described by Na3MgSbS4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a rectangular see-saw-like geometry to four equivalent S(1) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Na(1)S4 tetrahedra. Sb(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3MgSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.085
_cell_length_c   7.085
_cell_angle_alpha   122.111
_cell_angle_beta   122.111
_cell_angle_gamma   86.381
_symmetry_Int_Tables_number   1
_cell_volume   242.883
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.920  0.420  0.500  1.0
  Na  Na2  1  0.580  0.080  0.500  1.0
  Mg  Mg3  1  0.250  0.750  0.500  1.0
  Sb  Sb4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.913  0.839  0.517  1.0
  S  S6  1  0.321  0.395  0.483  1.0
  S  S7  1  0.605  0.087  0.926  1.0
  S  S8  1  0.161  0.679  0.074  1.0
[/CIF]
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The material structure described by Na3MgSbS4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a rectangular see-saw-like geometry to four equivalent S(1) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Na(1)S4 tetrahedra. Sb(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3MgSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.085
_cell_length_c   7.085
_cell_angle_alpha   122.111
_cell_angle_beta   122.111
_cell_angle_gamma   86.381
_symmetry_Int_Tables_number   1
_cell_volume   242.883
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.920  0.420  0.500  1.0
  Na  Na2  1  0.580  0.080  0.500  1.0
  Mg  Mg3  1  0.250  0.750  0.500  1.0
  Sb  Sb4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.913  0.839  0.517  1.0
  S  S6  1  0.321  0.395  0.483  1.0
  S  S7  1  0.605  0.087  0.926  1.0
  S  S8  1  0.161  0.679  0.074  1.0
[/CIF]
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