The material structure described by Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form LiAl12 cuboctahedra that share corners with four equivalent Li(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with six equivalent Al(2)Li4Al8 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Li(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, and faces with ten equivalent Al(1)Li4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Li(1) and eight equivalent Al(1) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with four equivalent Al(2)Li4Al8 cuboctahedra, corners with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, faces with six equivalent Li(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   4.888
_cell_length_c   4.888
_cell_angle_alpha   131.655
_cell_angle_beta   131.655
_cell_angle_gamma   70.775
_symmetry_Int_Tables_number   1
_cell_volume   63.867
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form LiAl12 cuboctahedra that share corners with four equivalent Li(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with six equivalent Al(2)Li4Al8 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Li(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, and faces with ten equivalent Al(1)Li4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Li(1) and eight equivalent Al(1) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with four equivalent Al(2)Li4Al8 cuboctahedra, corners with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, faces with six equivalent Li(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   4.888
_cell_length_c   4.888
_cell_angle_alpha   131.655
_cell_angle_beta   131.655
_cell_angle_gamma   70.775
_symmetry_Int_Tables_number   1
_cell_volume   63.867
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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