The material described by TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. Mo(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(3) atoms. In the second Al site, Al(2) is bonded to four equivalent Ti(1) and eight equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Ti2Al8Mo2 cuboctahedra, edges with four equivalent Ti(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Ti(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(3)Ti2Al8Mo2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAl6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   8.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.989
_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  0.500  0.500  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.252  1.0
  Al  Al4  1  0.500  0.000  0.748  1.0
  Al  Al5  1  0.500  0.000  0.252  1.0
  Al  Al6  1  0.000  0.500  0.748  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. Mo(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(3) atoms. In the second Al site, Al(2) is bonded to four equivalent Ti(1) and eight equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Ti2Al8Mo2 cuboctahedra, edges with four equivalent Ti(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Ti(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(3)Ti2Al8Mo2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAl6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   8.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.989
_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  0.500  0.500  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.252  1.0
  Al  Al4  1  0.500  0.000  0.748  1.0
  Al  Al5  1  0.500  0.000  0.252  1.0
  Al  Al6  1  0.000  0.500  0.748  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
[/CIF]
.