The material structure described by NdNiAl crystallizes in the hexagonal P-62m space group. Nd(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Nd(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted corner, edge, and face-sharing AlNd6Al2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_NdAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   7.007
_cell_length_c   4.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.726
_cell_formula_units_Z   3
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  0.000  0.420  0.500  1.0
  Nd  Nd1  1  0.580  0.580  0.500  1.0
  Nd  Nd2  1  0.420  0.000  0.500  1.0
  Al  Al3  1  0.000  0.774  0.000  1.0
  Al  Al4  1  0.226  0.226  0.000  1.0
  Al  Al5  1  0.774  0.000  0.000  1.0
  Ni  Ni6  1  0.333  0.667  0.000  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by NdNiAl crystallizes in the hexagonal P-62m space group. Nd(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Nd(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted corner, edge, and face-sharing AlNd6Al2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_NdAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   7.007
_cell_length_c   4.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.726
_cell_formula_units_Z   3
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  0.000  0.420  0.500  1.0
  Nd  Nd1  1  0.580  0.580  0.500  1.0
  Nd  Nd2  1  0.420  0.000  0.500  1.0
  Al  Al3  1  0.000  0.774  0.000  1.0
  Al  Al4  1  0.226  0.226  0.000  1.0
  Al  Al5  1  0.774  0.000  0.000  1.0
  Ni  Ni6  1  0.333  0.667  0.000  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
[/CIF]
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