The structure described by Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Al(3)Zr4Al8 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(3)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, faces with five equivalent Zr(1)Al12 cuboctahedra, and faces with five equivalent Al(3)Zr4Al8 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(3) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent Al(3)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(3)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, faces with five equivalent Zr(1)Al12 cuboctahedra, and faces with five equivalent Al(3)Zr4Al8 cuboctahedra. In the second Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(3) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr4Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(3)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al8 cuboctahedra. In the third Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Al(3) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr4Al8 cuboctahedra, faces with two equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(3)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(2)Zr4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.995
_cell_length_b   3.995
_cell_length_c   9.073
_cell_angle_alpha   102.700
_cell_angle_beta   102.700
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   137.623
_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  0.119  0.119  0.238  1.0
  Zr  Zr1  1  0.881  0.881  0.762  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.750  0.250  0.500  1.0
  Al  Al5  1  0.250  0.750  0.500  1.0
  Al  Al6  1  0.375  0.375  0.749  1.0
  Al  Al7  1  0.625  0.625  0.251  1.0
[/CIF]
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The structure described by Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Al(3)Zr4Al8 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(3)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, faces with five equivalent Zr(1)Al12 cuboctahedra, and faces with five equivalent Al(3)Zr4Al8 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(3) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent Al(3)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(3)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, faces with five equivalent Zr(1)Al12 cuboctahedra, and faces with five equivalent Al(3)Zr4Al8 cuboctahedra. In the second Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(3) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr4Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(3)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al8 cuboctahedra. In the third Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Al(3) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr4Al8 cuboctahedra, faces with two equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(3)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(2)Zr4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.995
_cell_length_b   3.995
_cell_length_c   9.073
_cell_angle_alpha   102.700
_cell_angle_beta   102.700
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   137.623
_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  0.119  0.119  0.238  1.0
  Zr  Zr1  1  0.881  0.881  0.762  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.750  0.250  0.500  1.0
  Al  Al5  1  0.250  0.750  0.500  1.0
  Al  Al6  1  0.375  0.375  0.749  1.0
  Al  Al7  1  0.625  0.625  0.251  1.0
[/CIF]
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