The compound described by TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ta(1) is bonded in a 16-coordinate geometry to four equivalent Ta(1), three equivalent Fe(2), and nine equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to six equivalent Ta(1) and six equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. In the second Fe site, Fe(1) is bonded to six equivalent Ta(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_TaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.865
_cell_length_b   4.865
_cell_length_c   7.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   162.031
_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
  Ta  Ta0  1  0.667  0.333  0.442  1.0
  Ta  Ta1  1  0.333  0.667  0.942  1.0
  Ta  Ta2  1  0.333  0.667  0.558  1.0
  Ta  Ta3  1  0.667  0.333  0.058  1.0
  Fe  Fe4  1  0.339  0.169  0.750  1.0
  Fe  Fe5  1  0.169  0.831  0.250  1.0
  Fe  Fe6  1  0.169  0.339  0.250  1.0
  Fe  Fe7  1  0.831  0.661  0.750  1.0
  Fe  Fe8  1  1.000  0.000  0.000  1.0
  Fe  Fe9  1  0.661  0.831  0.250  1.0
  Fe  Fe10  1  0.831  0.169  0.750  1.0
  Fe  Fe11  1  1.000  0.000  0.500  1.0
[/CIF]
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The compound described by TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ta(1) is bonded in a 16-coordinate geometry to four equivalent Ta(1), three equivalent Fe(2), and nine equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to six equivalent Ta(1) and six equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. In the second Fe site, Fe(1) is bonded to six equivalent Ta(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. is represented by the CIF file [CIF]
data_TaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.865
_cell_length_b   4.865
_cell_length_c   7.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   162.031
_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
  Ta  Ta0  1  0.667  0.333  0.442  1.0
  Ta  Ta1  1  0.333  0.667  0.942  1.0
  Ta  Ta2  1  0.333  0.667  0.558  1.0
  Ta  Ta3  1  0.667  0.333  0.058  1.0
  Fe  Fe4  1  0.339  0.169  0.750  1.0
  Fe  Fe5  1  0.169  0.831  0.250  1.0
  Fe  Fe6  1  0.169  0.339  0.250  1.0
  Fe  Fe7  1  0.831  0.661  0.750  1.0
  Fe  Fe8  1  1.000  0.000  0.000  1.0
  Fe  Fe9  1  0.661  0.831  0.250  1.0
  Fe  Fe10  1  0.831  0.169  0.750  1.0
  Fe  Fe11  1  1.000  0.000  0.500  1.0
[/CIF]
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