The crystal structure described by Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Al(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li3Al2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.000
_cell_length_b   5.000
_cell_length_c   5.115
_cell_angle_alpha   99.442
_cell_angle_beta   99.442
_cell_angle_gamma   119.980
_symmetry_Int_Tables_number   1
_cell_volume   104.630
_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
  Al  Al0  1  0.667  0.333  0.000  1.0
  Al  Al1  1  0.333  0.667  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.833  0.167  0.500  1.0
  Li  Li5  1  0.167  0.833  0.500  1.0
  O  O6  1  0.275  0.275  0.780  1.0
  O  O7  1  0.725  0.725  0.220  1.0
  O  O8  1  0.421  0.073  0.218  1.0
  O  O9  1  0.073  0.421  0.218  1.0
  O  O10  1  0.927  0.579  0.782  1.0
  O  O11  1  0.579  0.927  0.782  1.0
[/CIF]
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The crystal structure described by Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Al(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li3Al2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.000
_cell_length_b   5.000
_cell_length_c   5.115
_cell_angle_alpha   99.442
_cell_angle_beta   99.442
_cell_angle_gamma   119.980
_symmetry_Int_Tables_number   1
_cell_volume   104.630
_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
  Al  Al0  1  0.667  0.333  0.000  1.0
  Al  Al1  1  0.333  0.667  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.833  0.167  0.500  1.0
  Li  Li5  1  0.167  0.833  0.500  1.0
  O  O6  1  0.275  0.275  0.780  1.0
  O  O7  1  0.725  0.725  0.220  1.0
  O  O8  1  0.421  0.073  0.218  1.0
  O  O9  1  0.073  0.421  0.218  1.0
  O  O10  1  0.927  0.579  0.782  1.0
  O  O11  1  0.579  0.927  0.782  1.0
[/CIF]
.