The crystal structure described by LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(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 Li(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 Li(1) and four equivalent Nd(1) atoms to form SLi2Nd4 octahedra that share corners with six equivalent S(1)Li2Nd4 octahedra, edges with four equivalent S(1)Li2Nd4 octahedra, and edges with eight equivalent S(2)Li4Nd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Nd(1) atoms to form SLi4Nd2 octahedra that share corners with six equivalent S(2)Li4Nd2 octahedra, edges with four equivalent S(2)Li4Nd2 octahedra, and edges with eight equivalent S(1)Li2Nd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   5.508
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.452
_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
  Li  Li0  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 crystal structure described by LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(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 Li(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 Li(1) and four equivalent Nd(1) atoms to form SLi2Nd4 octahedra that share corners with six equivalent S(1)Li2Nd4 octahedra, edges with four equivalent S(1)Li2Nd4 octahedra, and edges with eight equivalent S(2)Li4Nd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Nd(1) atoms to form SLi4Nd2 octahedra that share corners with six equivalent S(2)Li4Nd2 octahedra, edges with four equivalent S(2)Li4Nd2 octahedra, and edges with eight equivalent S(1)Li2Nd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   5.508
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.452
_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
  Li  Li0  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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