The material structure described by ZrSiAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I-4m2 space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Si(1) atoms to form ZrAl8Si4 cuboctahedra that share corners with four equivalent Zr(1)Al8Si4 cuboctahedra, corners with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(2)Zr4Al4Si4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Si(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, and faces with six equivalent Si(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Zr(1)Al8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent Si(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(1)Zr4Al4Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.918
_cell_length_b   3.918
_cell_length_c   5.153
_cell_angle_alpha   67.655
_cell_angle_beta   67.655
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.709
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.250  0.750  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by ZrSiAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I-4m2 space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Si(1) atoms to form ZrAl8Si4 cuboctahedra that share corners with four equivalent Zr(1)Al8Si4 cuboctahedra, corners with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(2)Zr4Al4Si4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Si(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, and faces with six equivalent Si(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Zr(1)Al8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent Si(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(1)Zr4Al4Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.918
_cell_length_b   3.918
_cell_length_c   5.153
_cell_angle_alpha   67.655
_cell_angle_beta   67.655
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.709
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.250  0.750  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.750  0.250  0.500  1.0
[/CIF]
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