The compound described by Ti2AlNb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Al(1) atoms. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four Ti(1,1); four equivalent Nb(1); and four equivalent Al(1) atoms. Nb(1) is bonded in a 12-coordinate geometry to eight Ti(1,1) and four equivalent Al(1) atoms. Al(1) is bonded to eight Ti(1,1) and four equivalent Nb(1) atoms to form a mixture of distorted corner and face-sharing AlTi8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.635
_cell_length_c   4.671
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.931
_symmetry_Int_Tables_number   1
_cell_volume   134.498
_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  0.862  0.667  0.750  1.0
  Ti  Ti1  1  0.667  0.862  0.250  1.0
  Ti  Ti2  1  0.138  0.333  0.250  1.0
  Ti  Ti3  1  0.333  0.138  0.750  1.0
  Nb  Nb4  1  0.361  0.639  0.750  1.0
  Nb  Nb5  1  0.639  0.361  0.250  1.0
  Al  Al6  1  0.837  0.163  0.750  1.0
  Al  Al7  1  0.163  0.837  0.250  1.0
[/CIF]
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The compound described by Ti2AlNb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Al(1) atoms. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four Ti(1,1); four equivalent Nb(1); and four equivalent Al(1) atoms. Nb(1) is bonded in a 12-coordinate geometry to eight Ti(1,1) and four equivalent Al(1) atoms. Al(1) is bonded to eight Ti(1,1) and four equivalent Nb(1) atoms to form a mixture of distorted corner and face-sharing AlTi8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.635
_cell_length_c   4.671
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.931
_symmetry_Int_Tables_number   1
_cell_volume   134.498
_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  0.862  0.667  0.750  1.0
  Ti  Ti1  1  0.667  0.862  0.250  1.0
  Ti  Ti2  1  0.138  0.333  0.250  1.0
  Ti  Ti3  1  0.333  0.138  0.750  1.0
  Nb  Nb4  1  0.361  0.639  0.750  1.0
  Nb  Nb5  1  0.639  0.361  0.250  1.0
  Al  Al6  1  0.837  0.163  0.750  1.0
  Al  Al7  1  0.163  0.837  0.250  1.0
[/CIF]
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