The crystal structure described by NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six S(1,1) atoms to form NaS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-6°. Nd(1) is bonded to six S(1,1) atoms to form NdS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-6°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.184
_cell_length_c   7.184
_cell_angle_alpha   133.256
_cell_angle_beta   133.256
_cell_angle_gamma   68.252
_symmetry_Int_Tables_number   1
_cell_volume   193.215
_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  0.250  0.750  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.988  0.488  0.500  1.0
  S  S5  1  0.762  0.762  0.000  1.0
  S  S6  1  0.512  0.012  0.500  1.0
  S  S7  1  0.238  0.238  0.000  1.0
[/CIF]
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The crystal structure described by NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six S(1,1) atoms to form NaS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-6°. Nd(1) is bonded to six S(1,1) atoms to form NdS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-6°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(1) is bonded to three equivalent Na(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.184
_cell_length_c   7.184
_cell_angle_alpha   133.256
_cell_angle_beta   133.256
_cell_angle_gamma   68.252
_symmetry_Int_Tables_number   1
_cell_volume   193.215
_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  0.250  0.750  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.988  0.488  0.500  1.0
  S  S5  1  0.762  0.762  0.000  1.0
  S  S6  1  0.512  0.012  0.500  1.0
  S  S7  1  0.238  0.238  0.000  1.0
[/CIF]
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