The material structure described by Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Fe(2), three equivalent Fe(1), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Fe(1), and three equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Al16Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.379
_cell_length_b   8.379
_cell_length_c   8.379
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   415.987
_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  0.708  0.292  0.292  1.0
  Ti  Ti1  1  0.292  0.708  0.708  1.0
  Ti  Ti2  1  0.292  0.708  0.292  1.0
  Ti  Ti3  1  0.708  0.292  0.708  1.0
  Ti  Ti4  1  0.292  0.292  0.708  1.0
  Ti  Ti5  1  0.708  0.708  0.292  1.0
  Al  Al6  1  0.342  0.342  0.342  1.0
  Al  Al7  1  0.658  0.658  0.658  1.0
  Al  Al8  1  0.342  0.342  0.974  1.0
  Al  Al9  1  0.342  0.974  0.342  1.0
  Al  Al10  1  0.658  0.658  0.026  1.0
  Al  Al11  1  0.658  0.026  0.658  1.0
  Al  Al12  1  0.974  0.342  0.342  1.0
  Al  Al13  1  0.026  0.658  0.658  1.0
  Al  Al14  1  0.120  0.120  0.120  1.0
  Al  Al15  1  0.880  0.880  0.880  1.0
  Al  Al16  1  0.120  0.120  0.641  1.0
  Al  Al17  1  0.120  0.641  0.120  1.0
  Al  Al18  1  0.880  0.880  0.359  1.0
  Al  Al19  1  0.880  0.359  0.880  1.0
  Al  Al20  1  0.641  0.120  0.120  1.0
  Al  Al21  1  0.359  0.880  0.880  1.0
  Fe  Fe22  1  0.500  0.000  0.000  1.0
  Fe  Fe23  1  0.000  0.500  0.500  1.0
  Fe  Fe24  1  0.000  0.500  0.000  1.0
  Fe  Fe25  1  0.500  0.000  0.500  1.0
  Fe  Fe26  1  0.000  0.000  0.500  1.0
  Fe  Fe27  1  0.500  0.500  0.000  1.0
  Fe  Fe28  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Fe(2), three equivalent Fe(1), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Fe(1), and three equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Al16Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.379
_cell_length_b   8.379
_cell_length_c   8.379
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   415.987
_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  0.708  0.292  0.292  1.0
  Ti  Ti1  1  0.292  0.708  0.708  1.0
  Ti  Ti2  1  0.292  0.708  0.292  1.0
  Ti  Ti3  1  0.708  0.292  0.708  1.0
  Ti  Ti4  1  0.292  0.292  0.708  1.0
  Ti  Ti5  1  0.708  0.708  0.292  1.0
  Al  Al6  1  0.342  0.342  0.342  1.0
  Al  Al7  1  0.658  0.658  0.658  1.0
  Al  Al8  1  0.342  0.342  0.974  1.0
  Al  Al9  1  0.342  0.974  0.342  1.0
  Al  Al10  1  0.658  0.658  0.026  1.0
  Al  Al11  1  0.658  0.026  0.658  1.0
  Al  Al12  1  0.974  0.342  0.342  1.0
  Al  Al13  1  0.026  0.658  0.658  1.0
  Al  Al14  1  0.120  0.120  0.120  1.0
  Al  Al15  1  0.880  0.880  0.880  1.0
  Al  Al16  1  0.120  0.120  0.641  1.0
  Al  Al17  1  0.120  0.641  0.120  1.0
  Al  Al18  1  0.880  0.880  0.359  1.0
  Al  Al19  1  0.880  0.359  0.880  1.0
  Al  Al20  1  0.641  0.120  0.120  1.0
  Al  Al21  1  0.359  0.880  0.880  1.0
  Fe  Fe22  1  0.500  0.000  0.000  1.0
  Fe  Fe23  1  0.000  0.500  0.500  1.0
  Fe  Fe24  1  0.000  0.500  0.000  1.0
  Fe  Fe25  1  0.500  0.000  0.500  1.0
  Fe  Fe26  1  0.000  0.000  0.500  1.0
  Fe  Fe27  1  0.500  0.500  0.000  1.0
  Fe  Fe28  1  0.000  0.000  0.000  1.0
[/CIF]
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