The structure described by NdCuS2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Nd(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SNd4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_NdCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.504
_cell_length_b   6.866
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.675
_symmetry_Int_Tables_number   1
_cell_volume   318.219
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.190  0.800  0.949  1.0
  Nd  Nd1  1  0.810  0.700  0.449  1.0
  Nd  Nd2  1  0.810  0.200  0.051  1.0
  Nd  Nd3  1  0.190  0.300  0.551  1.0
  Cu  Cu4  1  0.574  0.050  0.663  1.0
  Cu  Cu5  1  0.426  0.950  0.337  1.0
  Cu  Cu6  1  0.426  0.450  0.163  1.0
  Cu  Cu7  1  0.574  0.550  0.837  1.0
  S  S8  1  0.913  0.002  0.726  1.0
  S  S9  1  0.087  0.498  0.226  1.0
  S  S10  1  0.087  0.998  0.274  1.0
  S  S11  1  0.913  0.502  0.774  1.0
  S  S12  1  0.588  0.776  0.115  1.0
  S  S13  1  0.588  0.276  0.385  1.0
  S  S14  1  0.412  0.224  0.885  1.0
  S  S15  1  0.412  0.724  0.615  1.0
[/CIF]
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The structure described by NdCuS2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Nd(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SNd4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_NdCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.504
_cell_length_b   6.866
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.675
_symmetry_Int_Tables_number   1
_cell_volume   318.219
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.190  0.800  0.949  1.0
  Nd  Nd1  1  0.810  0.700  0.449  1.0
  Nd  Nd2  1  0.810  0.200  0.051  1.0
  Nd  Nd3  1  0.190  0.300  0.551  1.0
  Cu  Cu4  1  0.574  0.050  0.663  1.0
  Cu  Cu5  1  0.426  0.950  0.337  1.0
  Cu  Cu6  1  0.426  0.450  0.163  1.0
  Cu  Cu7  1  0.574  0.550  0.837  1.0
  S  S8  1  0.913  0.002  0.726  1.0
  S  S9  1  0.087  0.498  0.226  1.0
  S  S10  1  0.087  0.998  0.274  1.0
  S  S11  1  0.913  0.502  0.774  1.0
  S  S12  1  0.588  0.776  0.115  1.0
  S  S13  1  0.588  0.276  0.385  1.0
  S  S14  1  0.412  0.224  0.885  1.0
  S  S15  1  0.412  0.724  0.615  1.0
[/CIF]
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