The compound described by TaFeB crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one B(2), and four equivalent B(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1) and six equivalent Fe(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Ta(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   3.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.614
_cell_formula_units_Z   3
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
  Ta  Ta0  1  0.410  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.410  0.500  1.0
  Ta  Ta2  1  0.590  0.590  0.500  1.0
  Fe  Fe3  1  0.758  1.000  0.000  1.0
  Fe  Fe4  1  0.000  0.758  0.000  1.0
  Fe  Fe5  1  0.242  0.242  0.000  1.0
  B  B6  1  0.333  0.667  0.000  1.0
  B  B7  1  0.667  0.333  0.000  1.0
  B  B8  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by TaFeB crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one B(2), and four equivalent B(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1) and six equivalent Fe(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Ta(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   3.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.614
_cell_formula_units_Z   3
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
  Ta  Ta0  1  0.410  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.410  0.500  1.0
  Ta  Ta2  1  0.590  0.590  0.500  1.0
  Fe  Fe3  1  0.758  1.000  0.000  1.0
  Fe  Fe4  1  0.000  0.758  0.000  1.0
  Fe  Fe5  1  0.242  0.242  0.000  1.0
  B  B6  1  0.333  0.667  0.000  1.0
  B  B7  1  0.667  0.333  0.000  1.0
  B  B8  1  0.000  0.000  0.500  1.0
[/CIF]
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