The compound described by Li3Al is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Al(1) atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Al4 cuboctahedra. In the second Li site, Li(2) is bonded in a square co-planar geometry to eight equivalent Li(1) and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form AlLi12 cuboctahedra that share corners with four equivalent Al(1)Li12 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Al4 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Al4 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.167
_cell_length_c   5.167
_cell_angle_alpha   135.615
_cell_angle_beta   135.615
_cell_angle_gamma   64.576
_symmetry_Int_Tables_number   1
_cell_volume   66.535
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Li3Al is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Al(1) atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Al4 cuboctahedra. In the second Li site, Li(2) is bonded in a square co-planar geometry to eight equivalent Li(1) and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form AlLi12 cuboctahedra that share corners with four equivalent Al(1)Li12 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Al4 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Al4 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.167
_cell_length_c   5.167
_cell_angle_alpha   135.615
_cell_angle_beta   135.615
_cell_angle_gamma   64.576
_symmetry_Int_Tables_number   1
_cell_volume   66.535
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
[/CIF]
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