The crystal structure described by NdCuSe2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent Se(2) and four equivalent Se(1) atoms. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Nd(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SeNd4Cu trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_NdCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.726
_cell_length_b   7.195
_cell_length_c   7.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.685
_symmetry_Int_Tables_number   1
_cell_volume   359.712
_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  0.692  0.299  0.547  1.0
  Nd  Nd1  1  0.308  0.201  0.047  1.0
  Nd  Nd2  1  0.308  0.701  0.453  1.0
  Nd  Nd3  1  0.692  0.799  0.953  1.0
  Cu  Cu4  1  0.067  0.549  0.841  1.0
  Cu  Cu5  1  0.933  0.451  0.159  1.0
  Cu  Cu6  1  0.067  0.049  0.659  1.0
  Cu  Cu7  1  0.933  0.951  0.341  1.0
  Se  Se8  1  0.416  0.002  0.724  1.0
  Se  Se9  1  0.416  0.502  0.776  1.0
  Se  Se10  1  0.584  0.498  0.224  1.0
  Se  Se11  1  0.584  0.998  0.276  1.0
  Se  Se12  1  0.904  0.723  0.612  1.0
  Se  Se13  1  0.096  0.777  0.112  1.0
  Se  Se14  1  0.096  0.277  0.388  1.0
  Se  Se15  1  0.904  0.223  0.888  1.0
[/CIF]
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The crystal structure described by NdCuSe2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent Se(2) and four equivalent Se(1) atoms. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Nd(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SeNd4Cu trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_NdCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.726
_cell_length_b   7.195
_cell_length_c   7.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.685
_symmetry_Int_Tables_number   1
_cell_volume   359.712
_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  0.692  0.299  0.547  1.0
  Nd  Nd1  1  0.308  0.201  0.047  1.0
  Nd  Nd2  1  0.308  0.701  0.453  1.0
  Nd  Nd3  1  0.692  0.799  0.953  1.0
  Cu  Cu4  1  0.067  0.549  0.841  1.0
  Cu  Cu5  1  0.933  0.451  0.159  1.0
  Cu  Cu6  1  0.067  0.049  0.659  1.0
  Cu  Cu7  1  0.933  0.951  0.341  1.0
  Se  Se8  1  0.416  0.002  0.724  1.0
  Se  Se9  1  0.416  0.502  0.776  1.0
  Se  Se10  1  0.584  0.498  0.224  1.0
  Se  Se11  1  0.584  0.998  0.276  1.0
  Se  Se12  1  0.904  0.723  0.612  1.0
  Se  Se13  1  0.096  0.777  0.112  1.0
  Se  Se14  1  0.096  0.277  0.388  1.0
  Se  Se15  1  0.904  0.223  0.888  1.0
[/CIF]
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