The compound described by NdAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to six equivalent Al(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. In the second Nd site, Nd(1) is bonded to six Al(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to six equivalent Nd(1) and three equivalent Si(1) atoms. In the second Al site, Al(1) is bonded in a distorted trigonal planar geometry to six Nd(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a distorted trigonal planar geometry to six Nd(1,1) and three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.864
_cell_length_b   7.864
_cell_length_c   7.864
_cell_angle_alpha   148.794
_cell_angle_beta   148.794
_cell_angle_gamma   44.715
_symmetry_Int_Tables_number   1
_cell_volume   130.176
_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
  Nd  Nd0  1  0.624  0.124  0.500  1.0
  Nd  Nd1  1  0.874  0.874  0.000  1.0
  Al  Al2  1  0.458  0.458  0.000  1.0
  Al  Al3  1  0.208  0.708  0.500  1.0
  Si  Si4  1  0.042  0.542  0.500  1.0
  Si  Si5  1  0.292  0.292  0.000  1.0
[/CIF]
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The compound described by NdAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to six equivalent Al(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. In the second Nd site, Nd(1) is bonded to six Al(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to six equivalent Nd(1) and three equivalent Si(1) atoms. In the second Al site, Al(1) is bonded in a distorted trigonal planar geometry to six Nd(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a distorted trigonal planar geometry to six Nd(1,1) and three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.864
_cell_length_b   7.864
_cell_length_c   7.864
_cell_angle_alpha   148.794
_cell_angle_beta   148.794
_cell_angle_gamma   44.715
_symmetry_Int_Tables_number   1
_cell_volume   130.176
_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
  Nd  Nd0  1  0.624  0.124  0.500  1.0
  Nd  Nd1  1  0.874  0.874  0.000  1.0
  Al  Al2  1  0.458  0.458  0.000  1.0
  Al  Al3  1  0.208  0.708  0.500  1.0
  Si  Si4  1  0.042  0.542  0.500  1.0
  Si  Si5  1  0.292  0.292  0.000  1.0
[/CIF]
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