The crystal structure described by Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 corner-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 corner-sharing OLi2AlFe tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form corner-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   5.471
_cell_length_b   5.038
_cell_length_c   8.166
_cell_angle_alpha   51.947
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.239
_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  0.671  0.246  0.251  1.0
  Li  Li1  1  0.834  0.500  0.498  1.0
  Li  Li2  1  0.329  0.246  0.751  1.0
  Li  Li3  1  0.166  0.500  0.998  1.0
  Al  Al4  1  0.831  0.004  1.000  1.0
  Al  Al5  1  0.169  0.004  0.500  1.0
  Fe  Fe6  1  0.331  0.754  0.247  1.0
  Fe  Fe7  1  0.669  0.754  0.747  1.0
  O  O8  1  0.142  0.891  0.010  1.0
  O  O9  1  0.666  0.673  0.226  1.0
  O  O10  1  0.316  0.110  0.271  1.0
  O  O11  1  0.181  0.370  0.489  1.0
  O  O12  1  0.858  0.891  0.510  1.0
  O  O13  1  0.334  0.673  0.726  1.0
  O  O14  1  0.684  0.110  0.771  1.0
  O  O15  1  0.819  0.370  0.989  1.0
[/CIF]
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The crystal structure described by Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 corner-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 corner-sharing OLi2AlFe tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Al(1) atom to form corner-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   5.471
_cell_length_b   5.038
_cell_length_c   8.166
_cell_angle_alpha   51.947
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.239
_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  0.671  0.246  0.251  1.0
  Li  Li1  1  0.834  0.500  0.498  1.0
  Li  Li2  1  0.329  0.246  0.751  1.0
  Li  Li3  1  0.166  0.500  0.998  1.0
  Al  Al4  1  0.831  0.004  1.000  1.0
  Al  Al5  1  0.169  0.004  0.500  1.0
  Fe  Fe6  1  0.331  0.754  0.247  1.0
  Fe  Fe7  1  0.669  0.754  0.747  1.0
  O  O8  1  0.142  0.891  0.010  1.0
  O  O9  1  0.666  0.673  0.226  1.0
  O  O10  1  0.316  0.110  0.271  1.0
  O  O11  1  0.181  0.370  0.489  1.0
  O  O12  1  0.858  0.891  0.510  1.0
  O  O13  1  0.334  0.673  0.726  1.0
  O  O14  1  0.684  0.110  0.771  1.0
  O  O15  1  0.819  0.370  0.989  1.0
[/CIF]
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