The structure described by Al3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ti(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, corners with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with six equivalent Al(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1) and eight equivalent Al(2) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with six equivalent Ti(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlTi4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(2)Ti4Al8 cuboctahedra. is represented by the CIF card [CIF]
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   3.822
_cell_length_c   5.062
_cell_angle_alpha   112.179
_cell_angle_beta   112.179
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   62.538
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.750  0.250  0.500  1.0
[/CIF]
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The structure described by Al3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ti(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, corners with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with six equivalent Al(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1) and eight equivalent Al(2) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with six equivalent Ti(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlTi4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(2)Ti4Al8 cuboctahedra. is represented by the CIF card [CIF]
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   3.822
_cell_length_c   5.062
_cell_angle_alpha   112.179
_cell_angle_beta   112.179
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   62.538
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.750  0.250  0.500  1.0
[/CIF]
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