The material structure described by Li12Al3Si4 crystallizes in the cubic I-43d space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Al(1) and three equivalent Si(1) atoms. Al(1) is bonded to eight equivalent Li(1) and four equivalent Si(1) atoms to form AlLi8Si4 cuboctahedra that share corners with eight equivalent Si(1)Li9Al3 cuboctahedra, edges with eight equivalent Al(1)Li8Si4 cuboctahedra, and faces with four equivalent Si(1)Li9Al3 cuboctahedra. Si(1) is bonded to nine equivalent Li(1) and three equivalent Al(1) atoms to form distorted SiLi9Al3 cuboctahedra that share corners with six equivalent Al(1)Li8Si4 cuboctahedra, edges with six equivalent Si(1)Li9Al3 cuboctahedra, faces with three equivalent Al(1)Li8Si4 cuboctahedra, and faces with five equivalent Si(1)Li9Al3 cuboctahedra. is represented by the CIF card [CIF]
data_Li12Al3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.111
_cell_length_b   9.111
_cell_length_c   9.111
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   582.207
_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
  Li  Li0  1  0.654  0.190  0.269  1.0
  Li  Li1  1  0.615  0.346  0.036  1.0
  Li  Li2  1  0.810  0.579  0.464  1.0
  Li  Li3  1  0.921  0.731  0.885  1.0
  Li  Li4  1  0.579  0.464  0.810  1.0
  Li  Li5  1  0.036  0.615  0.346  1.0
  Li  Li6  1  0.731  0.885  0.921  1.0
  Li  Li7  1  0.964  0.079  0.310  1.0
  Li  Li8  1  0.385  0.231  0.421  1.0
  Li  Li9  1  0.231  0.421  0.385  1.0
  Li  Li10  1  0.115  0.536  0.846  1.0
  Li  Li11  1  0.269  0.654  0.190  1.0
  Li  Li12  1  0.190  0.269  0.654  1.0
  Li  Li13  1  0.310  0.964  0.079  1.0
  Li  Li14  1  0.536  0.846  0.115  1.0
  Li  Li15  1  0.421  0.385  0.231  1.0
  Li  Li16  1  0.846  0.115  0.536  1.0
  Li  Li17  1  0.079  0.310  0.964  1.0
  Li  Li18  1  0.690  0.154  0.769  1.0
  Li  Li19  1  0.346  0.036  0.615  1.0
  Li  Li20  1  0.464  0.810  0.579  1.0
  Li  Li21  1  0.885  0.921  0.731  1.0
  Li  Li22  1  0.154  0.769  0.690  1.0
  Li  Li23  1  0.769  0.690  0.154  1.0
  Al  Al24  1  0.625  0.750  0.375  1.0
  Al  Al25  1  0.750  0.375  0.625  1.0
  Al  Al26  1  0.250  0.125  0.875  1.0
  Al  Al27  1  0.375  0.625  0.750  1.0
  Al  Al28  1  0.125  0.875  0.250  1.0
  Al  Al29  1  0.875  0.250  0.125  1.0
  Si  Si30  1  0.500  0.000  0.408  1.0
  Si  Si31  1  0.908  0.500  0.000  1.0
  Si  Si32  1  0.000  0.908  0.500  1.0
  Si  Si33  1  0.592  0.592  0.592  1.0
  Si  Si34  1  0.000  0.408  0.500  1.0
  Si  Si35  1  0.092  0.092  0.092  1.0
  Si  Si36  1  0.408  0.500  0.000  1.0
  Si  Si37  1  0.500  0.000  0.908  1.0
[/CIF]
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The material structure described by Li12Al3Si4 crystallizes in the cubic I-43d space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Al(1) and three equivalent Si(1) atoms. Al(1) is bonded to eight equivalent Li(1) and four equivalent Si(1) atoms to form AlLi8Si4 cuboctahedra that share corners with eight equivalent Si(1)Li9Al3 cuboctahedra, edges with eight equivalent Al(1)Li8Si4 cuboctahedra, and faces with four equivalent Si(1)Li9Al3 cuboctahedra. Si(1) is bonded to nine equivalent Li(1) and three equivalent Al(1) atoms to form distorted SiLi9Al3 cuboctahedra that share corners with six equivalent Al(1)Li8Si4 cuboctahedra, edges with six equivalent Si(1)Li9Al3 cuboctahedra, faces with three equivalent Al(1)Li8Si4 cuboctahedra, and faces with five equivalent Si(1)Li9Al3 cuboctahedra. is represented by the CIF card [CIF]
data_Li12Al3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.111
_cell_length_b   9.111
_cell_length_c   9.111
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   582.207
_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
  Li  Li0  1  0.654  0.190  0.269  1.0
  Li  Li1  1  0.615  0.346  0.036  1.0
  Li  Li2  1  0.810  0.579  0.464  1.0
  Li  Li3  1  0.921  0.731  0.885  1.0
  Li  Li4  1  0.579  0.464  0.810  1.0
  Li  Li5  1  0.036  0.615  0.346  1.0
  Li  Li6  1  0.731  0.885  0.921  1.0
  Li  Li7  1  0.964  0.079  0.310  1.0
  Li  Li8  1  0.385  0.231  0.421  1.0
  Li  Li9  1  0.231  0.421  0.385  1.0
  Li  Li10  1  0.115  0.536  0.846  1.0
  Li  Li11  1  0.269  0.654  0.190  1.0
  Li  Li12  1  0.190  0.269  0.654  1.0
  Li  Li13  1  0.310  0.964  0.079  1.0
  Li  Li14  1  0.536  0.846  0.115  1.0
  Li  Li15  1  0.421  0.385  0.231  1.0
  Li  Li16  1  0.846  0.115  0.536  1.0
  Li  Li17  1  0.079  0.310  0.964  1.0
  Li  Li18  1  0.690  0.154  0.769  1.0
  Li  Li19  1  0.346  0.036  0.615  1.0
  Li  Li20  1  0.464  0.810  0.579  1.0
  Li  Li21  1  0.885  0.921  0.731  1.0
  Li  Li22  1  0.154  0.769  0.690  1.0
  Li  Li23  1  0.769  0.690  0.154  1.0
  Al  Al24  1  0.625  0.750  0.375  1.0
  Al  Al25  1  0.750  0.375  0.625  1.0
  Al  Al26  1  0.250  0.125  0.875  1.0
  Al  Al27  1  0.375  0.625  0.750  1.0
  Al  Al28  1  0.125  0.875  0.250  1.0
  Al  Al29  1  0.875  0.250  0.125  1.0
  Si  Si30  1  0.500  0.000  0.408  1.0
  Si  Si31  1  0.908  0.500  0.000  1.0
  Si  Si32  1  0.000  0.908  0.500  1.0
  Si  Si33  1  0.592  0.592  0.592  1.0
  Si  Si34  1  0.000  0.408  0.500  1.0
  Si  Si35  1  0.092  0.092  0.092  1.0
  Si  Si36  1  0.408  0.500  0.000  1.0
  Si  Si37  1  0.500  0.000  0.908  1.0
[/CIF]
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