The material described by Nd(ReFe5)2 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a 20-coordinate geometry to two equivalent Re(1), two equivalent Fe(4), four equivalent Fe(1), four equivalent Fe(2), and eight equivalent Fe(3) atoms. Re(1) is bonded in a 14-coordinate geometry to one Nd(1), one Re(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe8Re2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Re(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.687
_cell_length_b   6.560
_cell_length_c   6.560
_cell_angle_alpha   95.681
_cell_angle_beta   110.932
_cell_angle_gamma   69.068
_symmetry_Int_Tables_number   1
_cell_volume   175.843
_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
  Fe  Fe1  1  0.725  0.775  0.225  1.0
  Fe  Fe2  1  0.275  0.225  0.775  1.0
  Fe  Fe3  1  0.500  0.765  0.765  1.0
  Fe  Fe4  1  0.500  0.235  0.235  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.640  0.360  0.640  1.0
  Fe  Fe10  1  0.360  0.640  0.360  1.0
  Re  Re11  1  0.000  0.359  0.359  1.0
  Re  Re12  1  0.000  0.641  0.641  1.0
[/CIF]
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The material described by Nd(ReFe5)2 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a 20-coordinate geometry to two equivalent Re(1), two equivalent Fe(4), four equivalent Fe(1), four equivalent Fe(2), and eight equivalent Fe(3) atoms. Re(1) is bonded in a 14-coordinate geometry to one Nd(1), one Re(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Re(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe8Re2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Re(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Nd(Fe5Re)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.687
_cell_length_b   6.560
_cell_length_c   6.560
_cell_angle_alpha   95.681
_cell_angle_beta   110.932
_cell_angle_gamma   69.068
_symmetry_Int_Tables_number   1
_cell_volume   175.843
_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
  Fe  Fe1  1  0.725  0.775  0.225  1.0
  Fe  Fe2  1  0.275  0.225  0.775  1.0
  Fe  Fe3  1  0.500  0.765  0.765  1.0
  Fe  Fe4  1  0.500  0.235  0.235  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.640  0.360  0.640  1.0
  Fe  Fe10  1  0.360  0.640  0.360  1.0
  Re  Re11  1  0.000  0.359  0.359  1.0
  Re  Re12  1  0.000  0.641  0.641  1.0
[/CIF]
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