The material structure described by NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Nd(1)S6 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NdS6 octahedra that share corners with six equivalent Nd(1)S6 octahedra, edges with four equivalent Nd(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form SNa2Nd4 octahedra that share corners with six equivalent S(1)Na2Nd4 octahedra, edges with four equivalent S(1)Na2Nd4 octahedra, and edges with eight equivalent S(2)Na4Nd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Nd(1) atoms to form SNa4Nd2 octahedra that share corners with six equivalent S(2)Na4Nd2 octahedra, edges with four equivalent S(2)Na4Nd2 octahedra, and edges with eight equivalent S(1)Na2Nd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   4.124
_cell_length_c   5.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.290
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Nd(1)S6 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NdS6 octahedra that share corners with six equivalent Nd(1)S6 octahedra, edges with four equivalent Nd(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form SNa2Nd4 octahedra that share corners with six equivalent S(1)Na2Nd4 octahedra, edges with four equivalent S(1)Na2Nd4 octahedra, and edges with eight equivalent S(2)Na4Nd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Nd(1) atoms to form SNa4Nd2 octahedra that share corners with six equivalent S(2)Na4Nd2 octahedra, edges with four equivalent S(2)Na4Nd2 octahedra, and edges with eight equivalent S(1)Na2Nd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   4.124
_cell_length_c   5.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.290
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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