The material described by TiFeAs crystallizes in the hexagonal P-62m space group. Ti(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one As(2), and four equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ti(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Fe(1) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.440
_cell_length_b   6.440
_cell_length_c   3.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.267
_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
  Ti  Ti0  1  1.000  0.407  0.500  1.0
  Ti  Ti1  1  0.593  0.593  0.500  1.0
  Ti  Ti2  1  0.407  1.000  0.500  1.0
  Fe  Fe3  1  1.000  0.743  0.000  1.0
  Fe  Fe4  1  0.257  0.257  0.000  1.0
  Fe  Fe5  1  0.743  1.000  0.000  1.0
  As  As6  1  0.333  0.667  0.000  1.0
  As  As7  1  0.667  0.333  0.000  1.0
  As  As8  1  0.000  1.000  0.500  1.0
[/CIF]
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The material described by TiFeAs crystallizes in the hexagonal P-62m space group. Ti(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1), one As(2), and four equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ti(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Fe(1) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.440
_cell_length_b   6.440
_cell_length_c   3.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.267
_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
  Ti  Ti0  1  1.000  0.407  0.500  1.0
  Ti  Ti1  1  0.593  0.593  0.500  1.0
  Ti  Ti2  1  0.407  1.000  0.500  1.0
  Fe  Fe3  1  1.000  0.743  0.000  1.0
  Fe  Fe4  1  0.257  0.257  0.000  1.0
  Fe  Fe5  1  0.743  1.000  0.000  1.0
  As  As6  1  0.333  0.667  0.000  1.0
  As  As7  1  0.667  0.333  0.000  1.0
  As  As8  1  0.000  1.000  0.500  1.0
[/CIF]
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