The compound described by Ti3Fe crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of edge, face, and corner-sharing TiTi12 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) and three equivalent Fe(1) atoms. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.999
_cell_length_b   2.999
_cell_length_c   8.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.982
_symmetry_Int_Tables_number   1
_cell_volume   62.629
_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
  Ti  Ti0  1  0.667  0.333  0.875  1.0
  Ti  Ti1  1  0.333  0.667  0.160  1.0
  Ti  Ti2  1  0.333  0.667  0.590  1.0
  Fe  Fe3  1  0.667  0.333  0.375  1.0
[/CIF]
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The compound described by Ti3Fe crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of edge, face, and corner-sharing TiTi12 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) and three equivalent Fe(1) atoms. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.999
_cell_length_b   2.999
_cell_length_c   8.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.982
_symmetry_Int_Tables_number   1
_cell_volume   62.629
_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
  Ti  Ti0  1  0.667  0.333  0.875  1.0
  Ti  Ti1  1  0.333  0.667  0.160  1.0
  Ti  Ti2  1  0.333  0.667  0.590  1.0
  Fe  Fe3  1  0.667  0.333  0.375  1.0
[/CIF]
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