The compound described by TiAl2 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to two equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Al(3) atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with three equivalent Al(1)Ti4Al8 cuboctahedra, faces with six equivalent Al(3)Ti6Al6 cuboctahedra, and faces with seven equivalent Ti(1)Ti2Al10 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), four equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with sixteen equivalent Al(3)Ti6Al6 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti6Al6 cuboctahedra, and faces with six equivalent Ti(1)Ti2Al10 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with sixteen equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with six equivalent Al(3)Ti6Al6 cuboctahedra. In the third Al site, Al(3) is bonded to six equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTi6Al6 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti6Al6 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti4Al8 cuboctahedra, faces with three equivalent Al(2)Ti4Al8 cuboctahedra, faces with six equivalent Ti(1)Ti2Al10 cuboctahedra, and faces with seven equivalent Al(3)Ti6Al6 cuboctahedra. is represented by the CIF file [CIF]
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   3.989
_cell_length_c   6.345
_cell_angle_alpha   90.000
_cell_angle_beta   107.911
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.192
_cell_formula_units_Z   2
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  0.656  0.000  0.313  1.0
  Ti  Ti1  1  0.344  0.000  0.687  1.0
  Al  Al2  1  1.000  0.000  1.000  1.0
  Al  Al3  1  0.500  0.500  1.000  1.0
  Al  Al4  1  0.828  0.500  0.655  1.0
  Al  Al5  1  0.172  0.500  0.345  1.0
[/CIF]
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The compound described by TiAl2 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to two equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Al(3) atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with three equivalent Al(1)Ti4Al8 cuboctahedra, faces with six equivalent Al(3)Ti6Al6 cuboctahedra, and faces with seven equivalent Ti(1)Ti2Al10 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), four equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(1)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with sixteen equivalent Al(3)Ti6Al6 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti6Al6 cuboctahedra, and faces with six equivalent Ti(1)Ti2Al10 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with sixteen equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with six equivalent Al(3)Ti6Al6 cuboctahedra. In the third Al site, Al(3) is bonded to six equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTi6Al6 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti6Al6 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti6Al6 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti4Al8 cuboctahedra, faces with three equivalent Al(2)Ti4Al8 cuboctahedra, faces with six equivalent Ti(1)Ti2Al10 cuboctahedra, and faces with seven equivalent Al(3)Ti6Al6 cuboctahedra. is represented by the CIF file [CIF]
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   3.989
_cell_length_c   6.345
_cell_angle_alpha   90.000
_cell_angle_beta   107.911
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.192
_cell_formula_units_Z   2
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  0.656  0.000  0.313  1.0
  Ti  Ti1  1  0.344  0.000  0.687  1.0
  Al  Al2  1  1.000  0.000  1.000  1.0
  Al  Al3  1  0.500  0.500  1.000  1.0
  Al  Al4  1  0.828  0.500  0.655  1.0
  Al  Al5  1  0.172  0.500  0.345  1.0
[/CIF]
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