The material described by Nd5Fe2B6 crystallizes in the trigonal R-3m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the third Nd site, Nd(3) is bonded in a linear geometry to two equivalent Fe(1) atoms. Fe(1) is bonded in a 7-coordinate geometry to one Nd(3) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and three equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.839
_cell_length_b   8.839
_cell_length_c   8.839
_cell_angle_alpha   35.949
_cell_angle_beta   35.949
_cell_angle_gamma   35.949
_symmetry_Int_Tables_number   1
_cell_volume   212.875
_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  0.583  0.583  0.583  1.0
  Nd  Nd1  1  0.417  0.417  0.417  1.0
  Nd  Nd2  1  0.749  0.749  0.749  1.0
  Nd  Nd3  1  0.251  0.251  0.251  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.879  0.879  0.879  1.0
  Fe  Fe6  1  0.121  0.121  0.121  1.0
  B  B7  1  0.500  0.835  0.165  1.0
  B  B8  1  0.165  0.500  0.835  1.0
  B  B9  1  0.835  0.165  0.500  1.0
  B  B10  1  0.500  0.165  0.835  1.0
  B  B11  1  0.835  0.500  0.165  1.0
  B  B12  1  0.165  0.835  0.500  1.0
[/CIF]
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The material described by Nd5Fe2B6 crystallizes in the trigonal R-3m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the third Nd site, Nd(3) is bonded in a linear geometry to two equivalent Fe(1) atoms. Fe(1) is bonded in a 7-coordinate geometry to one Nd(3) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and three equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.839
_cell_length_b   8.839
_cell_length_c   8.839
_cell_angle_alpha   35.949
_cell_angle_beta   35.949
_cell_angle_gamma   35.949
_symmetry_Int_Tables_number   1
_cell_volume   212.875
_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  0.583  0.583  0.583  1.0
  Nd  Nd1  1  0.417  0.417  0.417  1.0
  Nd  Nd2  1  0.749  0.749  0.749  1.0
  Nd  Nd3  1  0.251  0.251  0.251  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.879  0.879  0.879  1.0
  Fe  Fe6  1  0.121  0.121  0.121  1.0
  B  B7  1  0.500  0.835  0.165  1.0
  B  B8  1  0.165  0.500  0.835  1.0
  B  B9  1  0.835  0.165  0.500  1.0
  B  B10  1  0.500  0.165  0.835  1.0
  B  B11  1  0.835  0.500  0.165  1.0
  B  B12  1  0.165  0.835  0.500  1.0
[/CIF]
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