The structure described by Al3Ti is Magnesium-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded to two equivalent Ti(1), two equivalent Al(3), four equivalent Al(1), and four equivalent Al(2) atoms to form TiTi2Al10 cuboctahedra that share corners with eight equivalent Al(1)Ti4Al8 cuboctahedra, corners with ten equivalent Ti(1)Ti2Al10 cuboctahedra, edges with two equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 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 eight equivalent Al(3)Ti2Al10 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, corners with ten equivalent Al(1)Ti4Al8 cuboctahedra, edges with two equivalent Al(1)Ti4Al8 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with eight equivalent Al(3)Ti2Al10 cuboctahedra, corners with ten equivalent Al(2)Ti4Al8 cuboctahedra, edges with two equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al8 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Al(3), four equivalent Al(1), and four equivalent Al(2) atoms to form AlTi2Al10 cuboctahedra that share corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, corners with ten equivalent Al(3)Ti2Al10 cuboctahedra, edges with two equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Ti(1)Ti2Al10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.840
_cell_length_b   4.681
_cell_length_c   4.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   65.147
_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  0.500  0.166  1.0
  Al  Al1  1  0.500  0.500  0.667  1.0
  Al  Al2  1  0.500  0.000  0.331  1.0
  Al  Al3  1  0.000  0.000  0.836  1.0
[/CIF]
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The structure described by Al3Ti is Magnesium-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded to two equivalent Ti(1), two equivalent Al(3), four equivalent Al(1), and four equivalent Al(2) atoms to form TiTi2Al10 cuboctahedra that share corners with eight equivalent Al(1)Ti4Al8 cuboctahedra, corners with ten equivalent Ti(1)Ti2Al10 cuboctahedra, edges with two equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 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 eight equivalent Al(3)Ti2Al10 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with eight equivalent Ti(1)Ti2Al10 cuboctahedra, corners with ten equivalent Al(1)Ti4Al8 cuboctahedra, edges with two equivalent Al(1)Ti4Al8 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(2)Ti4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with eight equivalent Al(3)Ti2Al10 cuboctahedra, corners with ten equivalent Al(2)Ti4Al8 cuboctahedra, edges with two equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Al(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti4Al8 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Al(3), four equivalent Al(1), and four equivalent Al(2) atoms to form AlTi2Al10 cuboctahedra that share corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, corners with ten equivalent Al(3)Ti2Al10 cuboctahedra, edges with two equivalent Al(3)Ti2Al10 cuboctahedra, edges with four equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti2Al10 cuboctahedra, faces with four equivalent Al(1)Ti4Al8 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Ti(1)Ti2Al10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.840
_cell_length_b   4.681
_cell_length_c   4.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   65.147
_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  0.500  0.166  1.0
  Al  Al1  1  0.500  0.500  0.667  1.0
  Al  Al2  1  0.500  0.000  0.331  1.0
  Al  Al3  1  0.000  0.000  0.836  1.0
[/CIF]
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