The material structure described by NdFe12B6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent Fe(2), twelve equivalent Fe(1), and six equivalent B(1) atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one Nd(1) and three equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to one Nd(1), three equivalent Fe(2), and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Nd(Fe2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.069
_cell_length_c   6.069
_cell_angle_alpha   104.340
_cell_angle_beta   104.340
_cell_angle_gamma   104.340
_symmetry_Int_Tables_number   1
_cell_volume   198.162
_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  0.869  0.131  0.500  1.0
  Fe  Fe2  1  0.456  0.188  0.456  1.0
  Fe  Fe3  1  0.456  0.456  0.188  1.0
  Fe  Fe4  1  0.188  0.456  0.456  1.0
  Fe  Fe5  1  0.131  0.500  0.869  1.0
  Fe  Fe6  1  0.500  0.869  0.131  1.0
  Fe  Fe7  1  0.812  0.544  0.544  1.0
  Fe  Fe8  1  0.131  0.869  0.500  1.0
  Fe  Fe9  1  0.869  0.500  0.131  1.0
  Fe  Fe10  1  0.500  0.131  0.869  1.0
  Fe  Fe11  1  0.544  0.544  0.812  1.0
  Fe  Fe12  1  0.544  0.812  0.544  1.0
  B  B13  1  0.231  0.231  0.685  1.0
  B  B14  1  0.315  0.769  0.769  1.0
  B  B15  1  0.769  0.315  0.769  1.0
  B  B16  1  0.685  0.231  0.231  1.0
  B  B17  1  0.769  0.769  0.315  1.0
  B  B18  1  0.231  0.685  0.231  1.0
[/CIF]
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The material structure described by NdFe12B6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent Fe(2), twelve equivalent Fe(1), and six equivalent B(1) atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one Nd(1) and three equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to one Nd(1), three equivalent Fe(2), and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Nd(Fe2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.069
_cell_length_c   6.069
_cell_angle_alpha   104.340
_cell_angle_beta   104.340
_cell_angle_gamma   104.340
_symmetry_Int_Tables_number   1
_cell_volume   198.162
_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  0.869  0.131  0.500  1.0
  Fe  Fe2  1  0.456  0.188  0.456  1.0
  Fe  Fe3  1  0.456  0.456  0.188  1.0
  Fe  Fe4  1  0.188  0.456  0.456  1.0
  Fe  Fe5  1  0.131  0.500  0.869  1.0
  Fe  Fe6  1  0.500  0.869  0.131  1.0
  Fe  Fe7  1  0.812  0.544  0.544  1.0
  Fe  Fe8  1  0.131  0.869  0.500  1.0
  Fe  Fe9  1  0.869  0.500  0.131  1.0
  Fe  Fe10  1  0.500  0.131  0.869  1.0
  Fe  Fe11  1  0.544  0.544  0.812  1.0
  Fe  Fe12  1  0.544  0.812  0.544  1.0
  B  B13  1  0.231  0.231  0.685  1.0
  B  B14  1  0.315  0.769  0.769  1.0
  B  B15  1  0.769  0.315  0.769  1.0
  B  B16  1  0.685  0.231  0.231  1.0
  B  B17  1  0.769  0.769  0.315  1.0
  B  B18  1  0.231  0.685  0.231  1.0
[/CIF]
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