The structure described by Fe2NiB crystallizes in the tetragonal I-4 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to five equivalent Ni(1) and two equivalent B(1) atoms. Ni(1) is bonded in a 13-coordinate geometry to three equivalent Fe(1), five equivalent Fe(2), two equivalent Ni(1), and three equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.374
_cell_length_b   6.374
_cell_length_c   6.374
_cell_angle_alpha   96.230
_cell_angle_beta   96.230
_cell_angle_gamma   141.531
_symmetry_Int_Tables_number   1
_cell_volume   152.127
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.371  0.984  0.336  1.0
  Fe  Fe1  1  0.649  0.035  0.664  1.0
  Fe  Fe2  1  0.016  0.351  0.386  1.0
  Fe  Fe3  1  0.965  0.629  0.614  1.0
  Fe  Fe4  1  0.837  0.647  0.977  1.0
  Fe  Fe5  1  0.670  0.860  0.023  1.0
  Fe  Fe6  1  0.353  0.330  0.190  1.0
  Fe  Fe7  1  0.140  0.163  0.810  1.0
  Ni  Ni8  1  0.441  0.047  0.963  1.0
  Ni  Ni9  1  0.084  0.478  0.037  1.0
  Ni  Ni10  1  0.953  0.916  0.394  1.0
  Ni  Ni11  1  0.522  0.559  0.606  1.0
  B  B12  1  0.804  0.475  0.256  1.0
  B  B13  1  0.218  0.548  0.744  1.0
  B  B14  1  0.525  0.782  0.330  1.0
  B  B15  1  0.452  0.196  0.670  1.0
[/CIF]
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The structure described by Fe2NiB crystallizes in the tetragonal I-4 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to five equivalent Ni(1) and two equivalent B(1) atoms. Ni(1) is bonded in a 13-coordinate geometry to three equivalent Fe(1), five equivalent Fe(2), two equivalent Ni(1), and three equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.374
_cell_length_b   6.374
_cell_length_c   6.374
_cell_angle_alpha   96.230
_cell_angle_beta   96.230
_cell_angle_gamma   141.531
_symmetry_Int_Tables_number   1
_cell_volume   152.127
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.371  0.984  0.336  1.0
  Fe  Fe1  1  0.649  0.035  0.664  1.0
  Fe  Fe2  1  0.016  0.351  0.386  1.0
  Fe  Fe3  1  0.965  0.629  0.614  1.0
  Fe  Fe4  1  0.837  0.647  0.977  1.0
  Fe  Fe5  1  0.670  0.860  0.023  1.0
  Fe  Fe6  1  0.353  0.330  0.190  1.0
  Fe  Fe7  1  0.140  0.163  0.810  1.0
  Ni  Ni8  1  0.441  0.047  0.963  1.0
  Ni  Ni9  1  0.084  0.478  0.037  1.0
  Ni  Ni10  1  0.953  0.916  0.394  1.0
  Ni  Ni11  1  0.522  0.559  0.606  1.0
  B  B12  1  0.804  0.475  0.256  1.0
  B  B13  1  0.218  0.548  0.744  1.0
  B  B14  1  0.525  0.782  0.330  1.0
  B  B15  1  0.452  0.196  0.670  1.0
[/CIF]
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