The material structure described by Li3AlF6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent F(1) atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent Li(1)F12 cuboctahedra, faces with six equivalent Li(1)F12 cuboctahedra, faces with four equivalent Li(2)F6 octahedra, and faces with four equivalent Al(1)F6 octahedra. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and faces with eight equivalent Li(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and faces with eight equivalent Li(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Li(2), four equivalent Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.211
_cell_length_c   5.211
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   100.032
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.242  0.242  0.758  1.0
  F  F5  1  0.242  0.758  0.758  1.0
  F  F6  1  0.758  0.758  0.242  1.0
  F  F7  1  0.242  0.758  0.242  1.0
  F  F8  1  0.758  0.242  0.758  1.0
  F  F9  1  0.758  0.242  0.242  1.0
[/CIF]
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The material structure described by Li3AlF6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent F(1) atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent Li(1)F12 cuboctahedra, faces with six equivalent Li(1)F12 cuboctahedra, faces with four equivalent Li(2)F6 octahedra, and faces with four equivalent Al(1)F6 octahedra. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and faces with eight equivalent Li(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and faces with eight equivalent Li(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Li(2), four equivalent Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.211
_cell_length_c   5.211
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   100.032
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.242  0.242  0.758  1.0
  F  F5  1  0.242  0.758  0.758  1.0
  F  F6  1  0.758  0.758  0.242  1.0
  F  F7  1  0.242  0.758  0.242  1.0
  F  F8  1  0.758  0.242  0.758  1.0
  F  F9  1  0.758  0.242  0.242  1.0
[/CIF]
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