The structure described by Li2FeAl2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. is represented by the CIF file [CIF]
data_Li2Al2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   4.928
_cell_length_c   5.207
_cell_angle_alpha   99.830
_cell_angle_beta   99.833
_cell_angle_gamma   118.479
_symmetry_Int_Tables_number   1
_cell_volume   104.767
_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  0.668  0.332  0.000  1.0
  Al  Al1  1  0.340  0.660  0.000  1.0
  Fe  Fe2  1  0.000  1.000  1.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.146  0.854  0.500  1.0
  O  O5  1  0.939  0.607  0.792  1.0
  O  O6  1  0.393  0.061  0.208  1.0
  O  O7  1  0.726  0.712  0.217  1.0
  O  O8  1  0.288  0.274  0.783  1.0
  O  O9  1  0.593  0.926  0.802  1.0
  O  O10  1  0.074  0.407  0.198  1.0
[/CIF]
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The structure described by Li2FeAl2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Al(1), and one Al(2) atom to form a mixture of corner and edge-sharing OLi2Al2Fe square pyramids. is represented by the CIF file [CIF]
data_Li2Al2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   4.928
_cell_length_c   5.207
_cell_angle_alpha   99.830
_cell_angle_beta   99.833
_cell_angle_gamma   118.479
_symmetry_Int_Tables_number   1
_cell_volume   104.767
_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  0.668  0.332  0.000  1.0
  Al  Al1  1  0.340  0.660  0.000  1.0
  Fe  Fe2  1  0.000  1.000  1.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.146  0.854  0.500  1.0
  O  O5  1  0.939  0.607  0.792  1.0
  O  O6  1  0.393  0.061  0.208  1.0
  O  O7  1  0.726  0.712  0.217  1.0
  O  O8  1  0.288  0.274  0.783  1.0
  O  O9  1  0.593  0.926  0.802  1.0
  O  O10  1  0.074  0.407  0.198  1.0
[/CIF]
.