The material structure described by LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1,1) atoms to form LiS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, corners with four 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 six S(1,1,1) atoms to form NdS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four 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 three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 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   6.935
_cell_length_b   6.935
_cell_length_c   6.935
_cell_angle_alpha   132.051
_cell_angle_beta   132.051
_cell_angle_gamma   70.148
_symmetry_Int_Tables_number   1
_cell_volume   180.263
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  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  0.751  0.751  0.000  1.0
  S  S5  1  0.249  0.249  0.000  1.0
  S  S6  1  0.999  0.499  0.500  1.0
  S  S7  1  0.501  0.001  0.500  1.0
[/CIF]
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The material structure described by LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1,1) atoms to form LiS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, corners with four 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 six S(1,1,1) atoms to form NdS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four 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 three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SLi3Nd3 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   6.935
_cell_length_b   6.935
_cell_length_c   6.935
_cell_angle_alpha   132.051
_cell_angle_beta   132.051
_cell_angle_gamma   70.148
_symmetry_Int_Tables_number   1
_cell_volume   180.263
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  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  0.751  0.751  0.000  1.0
  S  S5  1  0.249  0.249  0.000  1.0
  S  S6  1  0.999  0.499  0.500  1.0
  S  S7  1  0.501  0.001  0.500  1.0
[/CIF]
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