The crystal structure described by Ti2Al3 crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Ti(1), three equivalent Al(2), and five equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to five equivalent Ti(1), two equivalent Al(2), and three equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and four equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Ti2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   6.119
_cell_length_c   10.296
_cell_angle_alpha   107.285
_cell_angle_beta   107.285
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.809
_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
  Ti  Ti0  1  0.292  0.524  0.585  1.0
  Ti  Ti1  1  0.292  0.061  0.585  1.0
  Ti  Ti2  1  0.311  0.042  0.085  1.0
  Ti  Ti3  1  0.958  0.689  0.915  1.0
  Ti  Ti4  1  0.958  0.226  0.915  1.0
  Ti  Ti5  1  0.774  0.042  0.085  1.0
  Ti  Ti6  1  0.939  0.708  0.415  1.0
  Ti  Ti7  1  0.476  0.708  0.415  1.0
  Al  Al8  1  0.801  0.077  0.602  1.0
  Al  Al9  1  0.801  0.525  0.602  1.0
  Al  Al10  1  0.775  0.551  0.102  1.0
  Al  Al11  1  0.449  0.225  0.898  1.0
  Al  Al12  1  0.449  0.673  0.898  1.0
  Al  Al13  1  0.327  0.551  0.102  1.0
  Al  Al14  1  0.475  0.199  0.398  1.0
  Al  Al15  1  0.923  0.199  0.398  1.0
  Al  Al16  1  0.125  0.375  0.250  1.0
  Al  Al17  1  0.125  0.875  0.250  1.0
  Al  Al18  1  0.125  0.875  0.750  1.0
  Al  Al19  1  0.625  0.875  0.750  1.0
[/CIF]
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The crystal structure described by Ti2Al3 crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Ti(1), three equivalent Al(2), and five equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to five equivalent Ti(1), two equivalent Al(2), and three equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and four equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Ti2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   6.119
_cell_length_c   10.296
_cell_angle_alpha   107.285
_cell_angle_beta   107.285
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.809
_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
  Ti  Ti0  1  0.292  0.524  0.585  1.0
  Ti  Ti1  1  0.292  0.061  0.585  1.0
  Ti  Ti2  1  0.311  0.042  0.085  1.0
  Ti  Ti3  1  0.958  0.689  0.915  1.0
  Ti  Ti4  1  0.958  0.226  0.915  1.0
  Ti  Ti5  1  0.774  0.042  0.085  1.0
  Ti  Ti6  1  0.939  0.708  0.415  1.0
  Ti  Ti7  1  0.476  0.708  0.415  1.0
  Al  Al8  1  0.801  0.077  0.602  1.0
  Al  Al9  1  0.801  0.525  0.602  1.0
  Al  Al10  1  0.775  0.551  0.102  1.0
  Al  Al11  1  0.449  0.225  0.898  1.0
  Al  Al12  1  0.449  0.673  0.898  1.0
  Al  Al13  1  0.327  0.551  0.102  1.0
  Al  Al14  1  0.475  0.199  0.398  1.0
  Al  Al15  1  0.923  0.199  0.398  1.0
  Al  Al16  1  0.125  0.375  0.250  1.0
  Al  Al17  1  0.125  0.875  0.250  1.0
  Al  Al18  1  0.125  0.875  0.750  1.0
  Al  Al19  1  0.625  0.875  0.750  1.0
[/CIF]
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