The material described by Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with ten equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with ten equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(1)Zr4Ti8 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(2)Zr4Ti8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(2)Zr4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(1)Zr4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_ZrTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   4.795
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.940
_symmetry_Int_Tables_number   1
_cell_volume   146.128
_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
  Zr  Zr0  1  0.336  0.166  0.500  1.0
  Zr  Zr1  1  0.834  0.664  0.500  1.0
  Ti  Ti2  1  0.831  0.169  0.500  1.0
  Ti  Ti3  1  0.656  0.835  0.000  1.0
  Ti  Ti4  1  0.165  0.344  0.000  1.0
  Ti  Ti5  1  0.174  0.826  0.000  1.0
  Al  Al6  1  0.334  0.666  0.500  1.0
  Al  Al7  1  0.671  0.329  0.000  1.0
[/CIF]
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The material described by Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with ten equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with ten equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(1)Zr4Ti8 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(2)Zr4Ti8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(2)Zr4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(1)Zr4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_ZrTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   4.795
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.940
_symmetry_Int_Tables_number   1
_cell_volume   146.128
_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
  Zr  Zr0  1  0.336  0.166  0.500  1.0
  Zr  Zr1  1  0.834  0.664  0.500  1.0
  Ti  Ti2  1  0.831  0.169  0.500  1.0
  Ti  Ti3  1  0.656  0.835  0.000  1.0
  Ti  Ti4  1  0.165  0.344  0.000  1.0
  Ti  Ti5  1  0.174  0.826  0.000  1.0
  Al  Al6  1  0.334  0.666  0.500  1.0
  Al  Al7  1  0.671  0.329  0.000  1.0
[/CIF]
.