The material structure described by Al5Ti3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(3) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Al8 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(2)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(3)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(2)Al12 cuboctahedra, corners with eight equivalent Ti(3)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(3)Ti4Al8 cuboctahedra, faces with four equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(3)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(2)Al12 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(3)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(2), and four equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Ti6Al6 cuboctahedra, edges with four equivalent Ti(2)Al12 cuboctahedra, edges with four equivalent Ti(1)Ti4Al8 cuboctahedra, edges with four equivalent Ti(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Al12 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with two equivalent Ti(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(1)Ti6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(2) and eight equivalent Al(1) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(3)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.895
_cell_length_c   8.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.339
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.250  1.0
  Al  Al4  1  0.000  0.500  0.750  1.0
  Al  Al5  1  0.500  0.000  0.250  1.0
  Al  Al6  1  0.500  0.000  0.750  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Al5Ti3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(3) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Al8 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(2)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(3)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(2)Al12 cuboctahedra, corners with eight equivalent Ti(3)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(3)Ti4Al8 cuboctahedra, faces with four equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(3)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(2)Al12 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(3)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(2), and four equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Ti6Al6 cuboctahedra, edges with four equivalent Ti(2)Al12 cuboctahedra, edges with four equivalent Ti(1)Ti4Al8 cuboctahedra, edges with four equivalent Ti(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Al12 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with two equivalent Ti(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(1)Ti6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(2) and eight equivalent Al(1) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(3)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti6Al6 cuboctahedra, faces with two equivalent Ti(1)Ti4Al8 cuboctahedra, faces with four equivalent Ti(2)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(1)Ti6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.895
_cell_length_c   8.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.339
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.250  1.0
  Al  Al4  1  0.000  0.500  0.750  1.0
  Al  Al5  1  0.500  0.000  0.250  1.0
  Al  Al6  1  0.500  0.000  0.750  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
[/CIF]
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