The crystal structure described by LiFeAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Al(1) atom to form OLi2AlFe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and two equivalent Al(1) atoms to form OLiAl2Fe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Al(1) atoms to form OLi2Al2Fe trigonal bipyramids that share corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiAlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.321
_cell_length_b   5.468
_cell_length_c   5.503
_cell_angle_alpha   65.029
_cell_angle_beta   66.190
_cell_angle_gamma   67.025
_symmetry_Int_Tables_number   1
_cell_volume   128.041
_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
  Al  Al0  1  0.756  0.081  0.915  1.0
  Al  Al1  1  0.244  0.919  0.085  1.0
  Fe  Fe2  1  0.433  0.736  0.590  1.0
  Fe  Fe3  1  0.567  0.264  0.410  1.0
  Li  Li4  1  0.069  0.426  0.249  1.0
  Li  Li5  1  0.931  0.574  0.751  1.0
  O  O6  1  0.752  0.387  0.610  1.0
  O  O7  1  0.248  0.613  0.390  1.0
  O  O8  1  0.428  0.080  0.211  1.0
  O  O9  1  0.572  0.920  0.789  1.0
  O  O10  1  0.074  0.788  0.921  1.0
  O  O11  1  0.926  0.212  0.079  1.0
[/CIF]
.
The crystal structure described by LiFeAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Fe(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Al(1) atom to form OLi2AlFe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and two equivalent Al(1) atoms to form OLiAl2Fe2 trigonal bipyramids that share corners with four equivalent O(3)Li2Al2Fe trigonal bipyramids, corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Al(1) atoms to form OLi2Al2Fe trigonal bipyramids that share corners with four equivalent O(1)Li2AlFe2 trigonal bipyramids, corners with four equivalent O(2)LiAl2Fe2 trigonal bipyramids, edges with two equivalent O(3)Li2Al2Fe trigonal bipyramids, edges with two equivalent O(1)Li2AlFe2 trigonal bipyramids, and edges with two equivalent O(2)LiAl2Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiAlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.321
_cell_length_b   5.468
_cell_length_c   5.503
_cell_angle_alpha   65.029
_cell_angle_beta   66.190
_cell_angle_gamma   67.025
_symmetry_Int_Tables_number   1
_cell_volume   128.041
_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
  Al  Al0  1  0.756  0.081  0.915  1.0
  Al  Al1  1  0.244  0.919  0.085  1.0
  Fe  Fe2  1  0.433  0.736  0.590  1.0
  Fe  Fe3  1  0.567  0.264  0.410  1.0
  Li  Li4  1  0.069  0.426  0.249  1.0
  Li  Li5  1  0.931  0.574  0.751  1.0
  O  O6  1  0.752  0.387  0.610  1.0
  O  O7  1  0.248  0.613  0.390  1.0
  O  O8  1  0.428  0.080  0.211  1.0
  O  O9  1  0.572  0.920  0.789  1.0
  O  O10  1  0.074  0.788  0.921  1.0
  O  O11  1  0.926  0.212  0.079  1.0
[/CIF]
.