The crystal structure described by LiFeAlO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. Al(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form AlO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Al(1) atoms to form OAl3Fe trigonal pyramids that share  a cornercorner with one O(4)Li2AlFe2 trigonal bipyramid, corners with two equivalent O(1)Al3Fe trigonal pyramids, edges with two equivalent O(4)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(1)Al3Fe trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Al(1) atom to form distorted OLi2AlFe2 trigonal bipyramids that share  a cornercorner with one O(1)Al3Fe trigonal pyramid, edges with two equivalent O(4)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(1)Al3Fe trigonal pyramids. is represented by the CIF card [CIF]
data_LiAlFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.904
_cell_length_b   9.331
_cell_length_c   10.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.097
_cell_formula_units_Z   4
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  0.101  0.613  1.0
  Li  Li1  1  0.750  0.399  0.113  1.0
  Li  Li2  1  0.250  0.601  0.887  1.0
  Li  Li3  1  0.750  0.899  0.387  1.0
  Al  Al4  1  0.250  0.011  0.125  1.0
  Al  Al5  1  0.750  0.489  0.625  1.0
  Al  Al6  1  0.250  0.511  0.375  1.0
  Al  Al7  1  0.750  0.989  0.875  1.0
  Fe  Fe8  1  0.750  0.231  0.341  1.0
  Fe  Fe9  1  0.250  0.269  0.841  1.0
  Fe  Fe10  1  0.750  0.731  0.159  1.0
  Fe  Fe11  1  0.250  0.769  0.659  1.0
  O  O12  1  0.250  0.099  0.958  1.0
  O  O13  1  0.250  0.130  0.426  1.0
  O  O14  1  0.750  0.109  0.193  1.0
  O  O15  1  0.750  0.143  0.754  1.0
  O  O16  1  0.250  0.357  0.254  1.0
  O  O17  1  0.250  0.391  0.693  1.0
  O  O18  1  0.750  0.370  0.926  1.0
  O  O19  1  0.750  0.401  0.458  1.0
  O  O20  1  0.250  0.599  0.542  1.0
  O  O21  1  0.250  0.630  0.074  1.0
  O  O22  1  0.750  0.609  0.307  1.0
  O  O23  1  0.750  0.643  0.746  1.0
  O  O24  1  0.250  0.857  0.246  1.0
  O  O25  1  0.250  0.891  0.807  1.0
  O  O26  1  0.750  0.870  0.574  1.0
  O  O27  1  0.750  0.901  0.042  1.0
[/CIF]
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The crystal structure described by LiFeAlO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Al(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. Al(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form AlO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Al(1) atoms to form OAl3Fe trigonal pyramids that share  a cornercorner with one O(4)Li2AlFe2 trigonal bipyramid, corners with two equivalent O(1)Al3Fe trigonal pyramids, edges with two equivalent O(4)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(1)Al3Fe trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Al(1) atom to form distorted OLi2AlFe2 trigonal bipyramids that share  a cornercorner with one O(1)Al3Fe trigonal pyramid, edges with two equivalent O(4)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(1)Al3Fe trigonal pyramids. is represented by the CIF card [CIF]
data_LiAlFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.904
_cell_length_b   9.331
_cell_length_c   10.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.097
_cell_formula_units_Z   4
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  0.101  0.613  1.0
  Li  Li1  1  0.750  0.399  0.113  1.0
  Li  Li2  1  0.250  0.601  0.887  1.0
  Li  Li3  1  0.750  0.899  0.387  1.0
  Al  Al4  1  0.250  0.011  0.125  1.0
  Al  Al5  1  0.750  0.489  0.625  1.0
  Al  Al6  1  0.250  0.511  0.375  1.0
  Al  Al7  1  0.750  0.989  0.875  1.0
  Fe  Fe8  1  0.750  0.231  0.341  1.0
  Fe  Fe9  1  0.250  0.269  0.841  1.0
  Fe  Fe10  1  0.750  0.731  0.159  1.0
  Fe  Fe11  1  0.250  0.769  0.659  1.0
  O  O12  1  0.250  0.099  0.958  1.0
  O  O13  1  0.250  0.130  0.426  1.0
  O  O14  1  0.750  0.109  0.193  1.0
  O  O15  1  0.750  0.143  0.754  1.0
  O  O16  1  0.250  0.357  0.254  1.0
  O  O17  1  0.250  0.391  0.693  1.0
  O  O18  1  0.750  0.370  0.926  1.0
  O  O19  1  0.750  0.401  0.458  1.0
  O  O20  1  0.250  0.599  0.542  1.0
  O  O21  1  0.250  0.630  0.074  1.0
  O  O22  1  0.750  0.609  0.307  1.0
  O  O23  1  0.750  0.643  0.746  1.0
  O  O24  1  0.250  0.857  0.246  1.0
  O  O25  1  0.250  0.891  0.807  1.0
  O  O26  1  0.750  0.870  0.574  1.0
  O  O27  1  0.750  0.901  0.042  1.0
[/CIF]
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