The compound described by Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.353
_cell_length_b   5.353
_cell_length_c   6.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.415
_symmetry_Int_Tables_number   1
_cell_volume   183.348
_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  0.316  0.684  0.500  1.0
  Li  Li1  1  0.684  0.316  0.000  1.0
  Li  Li2  1  0.185  0.185  0.750  1.0
  Li  Li3  1  0.815  0.815  0.250  1.0
  Al  Al4  1  0.326  0.674  0.000  1.0
  Al  Al5  1  0.674  0.326  0.500  1.0
  Fe  Fe6  1  0.825  0.825  0.750  1.0
  Fe  Fe7  1  0.175  0.175  0.250  1.0
  O  O8  1  0.201  0.819  0.227  1.0
  O  O9  1  0.181  0.799  0.773  1.0
  O  O10  1  0.799  0.181  0.727  1.0
  O  O11  1  0.819  0.201  0.273  1.0
  O  O12  1  0.296  0.342  0.011  1.0
  O  O13  1  0.658  0.704  0.989  1.0
  O  O14  1  0.342  0.296  0.489  1.0
  O  O15  1  0.704  0.658  0.511  1.0
[/CIF]
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The compound described by Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlFe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.353
_cell_length_b   5.353
_cell_length_c   6.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.415
_symmetry_Int_Tables_number   1
_cell_volume   183.348
_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  0.316  0.684  0.500  1.0
  Li  Li1  1  0.684  0.316  0.000  1.0
  Li  Li2  1  0.185  0.185  0.750  1.0
  Li  Li3  1  0.815  0.815  0.250  1.0
  Al  Al4  1  0.326  0.674  0.000  1.0
  Al  Al5  1  0.674  0.326  0.500  1.0
  Fe  Fe6  1  0.825  0.825  0.750  1.0
  Fe  Fe7  1  0.175  0.175  0.250  1.0
  O  O8  1  0.201  0.819  0.227  1.0
  O  O9  1  0.181  0.799  0.773  1.0
  O  O10  1  0.799  0.181  0.727  1.0
  O  O11  1  0.819  0.201  0.273  1.0
  O  O12  1  0.296  0.342  0.011  1.0
  O  O13  1  0.658  0.704  0.989  1.0
  O  O14  1  0.342  0.296  0.489  1.0
  O  O15  1  0.704  0.658  0.511  1.0
[/CIF]
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