The material described by NdCu6 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), three equivalent Cu(4), three equivalent Cu(5), three equivalent Cu(6), and four equivalent Cu(3) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to four equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(4), and three equivalent Cu(5) atoms. In the fourth Cu site, Cu(4) is bonded to three equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(5) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the fifth Cu site, Cu(5) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(1), one Cu(2), one Cu(5), one Cu(6), two equivalent Cu(4), and three equivalent Cu(3) atoms. In the sixth Cu site, Cu(6) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(3), one Cu(4), one Cu(5), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(6) atoms. is represented by the CIF card [CIF]
data_NdCu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.995
_cell_length_c   10.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.228
_symmetry_Int_Tables_number   1
_cell_volume   404.962
_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  0.742  0.239  0.937  1.0
  Nd  Nd1  1  0.258  0.261  0.437  1.0
  Nd  Nd2  1  0.258  0.761  0.063  1.0
  Nd  Nd3  1  0.742  0.739  0.563  1.0
  Cu  Cu4  1  0.498  0.933  0.307  1.0
  Cu  Cu5  1  0.502  0.567  0.807  1.0
  Cu  Cu6  1  0.502  0.067  0.693  1.0
  Cu  Cu7  1  0.498  0.433  0.193  1.0
  Cu  Cu8  1  0.992  0.564  0.811  1.0
  Cu  Cu9  1  0.008  0.936  0.311  1.0
  Cu  Cu10  1  0.008  0.436  0.189  1.0
  Cu  Cu11  1  0.992  0.064  0.689  1.0
  Cu  Cu12  1  0.753  0.851  0.857  1.0
  Cu  Cu13  1  0.247  0.649  0.357  1.0
  Cu  Cu14  1  0.247  0.149  0.143  1.0
  Cu  Cu15  1  0.753  0.351  0.643  1.0
  Cu  Cu16  1  0.751  0.182  0.245  1.0
  Cu  Cu17  1  0.249  0.318  0.745  1.0
  Cu  Cu18  1  0.249  0.818  0.755  1.0
  Cu  Cu19  1  0.751  0.682  0.255  1.0
  Cu  Cu20  1  0.771  0.436  0.403  1.0
  Cu  Cu21  1  0.229  0.064  0.903  1.0
  Cu  Cu22  1  0.229  0.564  0.597  1.0
  Cu  Cu23  1  0.771  0.936  0.097  1.0
  Cu  Cu24  1  0.749  0.098  0.484  1.0
  Cu  Cu25  1  0.251  0.402  0.984  1.0
  Cu  Cu26  1  0.251  0.902  0.516  1.0
  Cu  Cu27  1  0.749  0.598  0.016  1.0
[/CIF]
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The material described by NdCu6 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), three equivalent Cu(4), three equivalent Cu(5), three equivalent Cu(6), and four equivalent Cu(3) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Nd(1), one Cu(5), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(6) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to four equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(4), and three equivalent Cu(5) atoms. In the fourth Cu site, Cu(4) is bonded to three equivalent Nd(1), one Cu(6), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(5) atoms to form a mixture of edge, face, and corner-sharing CuNd3Cu9 cuboctahedra. In the fifth Cu site, Cu(5) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(1), one Cu(2), one Cu(5), one Cu(6), two equivalent Cu(4), and three equivalent Cu(3) atoms. In the sixth Cu site, Cu(6) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Cu(3), one Cu(4), one Cu(5), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(6) atoms. is represented by the CIF card [CIF]
data_NdCu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.995
_cell_length_c   10.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.228
_symmetry_Int_Tables_number   1
_cell_volume   404.962
_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  0.742  0.239  0.937  1.0
  Nd  Nd1  1  0.258  0.261  0.437  1.0
  Nd  Nd2  1  0.258  0.761  0.063  1.0
  Nd  Nd3  1  0.742  0.739  0.563  1.0
  Cu  Cu4  1  0.498  0.933  0.307  1.0
  Cu  Cu5  1  0.502  0.567  0.807  1.0
  Cu  Cu6  1  0.502  0.067  0.693  1.0
  Cu  Cu7  1  0.498  0.433  0.193  1.0
  Cu  Cu8  1  0.992  0.564  0.811  1.0
  Cu  Cu9  1  0.008  0.936  0.311  1.0
  Cu  Cu10  1  0.008  0.436  0.189  1.0
  Cu  Cu11  1  0.992  0.064  0.689  1.0
  Cu  Cu12  1  0.753  0.851  0.857  1.0
  Cu  Cu13  1  0.247  0.649  0.357  1.0
  Cu  Cu14  1  0.247  0.149  0.143  1.0
  Cu  Cu15  1  0.753  0.351  0.643  1.0
  Cu  Cu16  1  0.751  0.182  0.245  1.0
  Cu  Cu17  1  0.249  0.318  0.745  1.0
  Cu  Cu18  1  0.249  0.818  0.755  1.0
  Cu  Cu19  1  0.751  0.682  0.255  1.0
  Cu  Cu20  1  0.771  0.436  0.403  1.0
  Cu  Cu21  1  0.229  0.064  0.903  1.0
  Cu  Cu22  1  0.229  0.564  0.597  1.0
  Cu  Cu23  1  0.771  0.936  0.097  1.0
  Cu  Cu24  1  0.749  0.098  0.484  1.0
  Cu  Cu25  1  0.251  0.402  0.984  1.0
  Cu  Cu26  1  0.251  0.902  0.516  1.0
  Cu  Cu27  1  0.749  0.598  0.016  1.0
[/CIF]
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