The crystal structure described by Nd(FeGa)6 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ga(1), and two equivalent Ga(3) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ga(2), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Ga(1), and two equivalent Ga(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.617
_cell_length_b   6.627
_cell_length_c   6.628
_cell_angle_alpha   135.433
_cell_angle_beta   98.415
_cell_angle_gamma   98.135
_symmetry_Int_Tables_number   1
_cell_volume   188.687
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Ga  Ga1  1  0.664  1.000  0.664  1.0
  Ga  Ga2  1  0.336  0.000  0.336  1.0
  Ga  Ga3  1  0.652  0.652  1.000  1.0
  Ga  Ga4  1  0.348  0.348  0.000  1.0
  Ga  Ga5  1  0.195  0.695  0.500  1.0
  Ga  Ga6  1  0.805  0.305  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  Fe  Fe11  1  0.243  0.500  0.743  1.0
  Fe  Fe12  1  0.757  0.500  0.257  1.0
[/CIF]
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The crystal structure described by Nd(FeGa)6 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of face, corner, and edge-sharing FeNd2Ga6Fe4 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ga(1), and two equivalent Ga(3) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ga(2), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Ga(1), and two equivalent Ga(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.617
_cell_length_b   6.627
_cell_length_c   6.628
_cell_angle_alpha   135.433
_cell_angle_beta   98.415
_cell_angle_gamma   98.135
_symmetry_Int_Tables_number   1
_cell_volume   188.687
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Ga  Ga1  1  0.664  1.000  0.664  1.0
  Ga  Ga2  1  0.336  0.000  0.336  1.0
  Ga  Ga3  1  0.652  0.652  1.000  1.0
  Ga  Ga4  1  0.348  0.348  0.000  1.0
  Ga  Ga5  1  0.195  0.695  0.500  1.0
  Ga  Ga6  1  0.805  0.305  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  Fe  Fe11  1  0.243  0.500  0.743  1.0
  Fe  Fe12  1  0.757  0.500  0.257  1.0
[/CIF]
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