The material described by Fe5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to three equivalent B(1) and two equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), six equivalent Fe(1), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2) and eight equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.510
_cell_length_c   6.449
_cell_angle_alpha   115.286
_cell_angle_beta   115.286
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.016
_cell_formula_units_Z   2
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  0.033  0.533  0.728  1.0
  Fe  Fe1  1  0.695  0.195  0.728  1.0
  Fe  Fe2  1  0.195  0.033  0.728  1.0
  Fe  Fe3  1  0.533  0.695  0.728  1.0
  Fe  Fe4  1  0.967  0.467  0.272  1.0
  Fe  Fe5  1  0.305  0.805  0.272  1.0
  Fe  Fe6  1  0.805  0.967  0.272  1.0
  Fe  Fe7  1  0.467  0.305  0.272  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Si  Si10  1  0.250  0.250  0.500  1.0
  Si  Si11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.380  0.880  0.000  1.0
  B  B13  1  0.620  0.120  0.000  1.0
  B  B14  1  0.120  0.380  0.000  1.0
  B  B15  1  0.880  0.620  0.000  1.0
[/CIF]
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The material described by Fe5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to three equivalent B(1) and two equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), six equivalent Fe(1), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2) and eight equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.510
_cell_length_c   6.449
_cell_angle_alpha   115.286
_cell_angle_beta   115.286
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.016
_cell_formula_units_Z   2
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  0.033  0.533  0.728  1.0
  Fe  Fe1  1  0.695  0.195  0.728  1.0
  Fe  Fe2  1  0.195  0.033  0.728  1.0
  Fe  Fe3  1  0.533  0.695  0.728  1.0
  Fe  Fe4  1  0.967  0.467  0.272  1.0
  Fe  Fe5  1  0.305  0.805  0.272  1.0
  Fe  Fe6  1  0.805  0.967  0.272  1.0
  Fe  Fe7  1  0.467  0.305  0.272  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Si  Si10  1  0.250  0.250  0.500  1.0
  Si  Si11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.380  0.880  0.000  1.0
  B  B13  1  0.620  0.120  0.000  1.0
  B  B14  1  0.120  0.380  0.000  1.0
  B  B15  1  0.880  0.620  0.000  1.0
[/CIF]
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