The crystal structure described by FeAlO3 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-56°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-56°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(12), one O(2), and one O(7) atom to form distorted AlO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-81°. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(4), and one O(5) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. In the fourth Al site, Al(4) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form distorted AlO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-82°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(4), one Al(1), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.982
_cell_length_b   5.002
_cell_length_c   7.943
_cell_angle_alpha   91.037
_cell_angle_beta   89.690
_cell_angle_gamma   90.233
_symmetry_Int_Tables_number   1
_cell_volume   197.909
_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
  Al  Al0  1  0.982  0.994  0.753  1.0
  Al  Al1  1  0.485  0.508  0.256  1.0
  Al  Al2  1  0.515  0.492  0.743  1.0
  Al  Al3  1  0.018  0.006  0.246  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  1.000  1.000  1.0
  Fe  Fe7  1  0.000  0.499  1.000  1.0
  O  O8  1  0.656  0.334  0.421  1.0
  O  O9  1  0.158  0.168  0.590  1.0
  O  O10  1  0.846  0.832  0.075  1.0
  O  O11  1  0.337  0.662  0.914  1.0
  O  O12  1  0.344  0.668  0.579  1.0
  O  O13  1  0.843  0.834  0.410  1.0
  O  O14  1  0.154  0.167  0.926  1.0
  O  O15  1  0.664  0.336  0.086  1.0
  O  O16  1  0.149  0.353  0.260  1.0
  O  O17  1  0.642  0.143  0.754  1.0
  O  O18  1  0.358  0.857  0.246  1.0
  O  O19  1  0.851  0.647  0.740  1.0
[/CIF]
.
The crystal structure described by FeAlO3 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-56°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(1)O4 trigonal pyramids, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-56°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(12), one O(2), and one O(7) atom to form distorted AlO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-81°. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(4), and one O(5) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. In the fourth Al site, Al(4) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form distorted AlO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-82°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Al(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(4), one Al(1), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.982
_cell_length_b   5.002
_cell_length_c   7.943
_cell_angle_alpha   91.037
_cell_angle_beta   89.690
_cell_angle_gamma   90.233
_symmetry_Int_Tables_number   1
_cell_volume   197.909
_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
  Al  Al0  1  0.982  0.994  0.753  1.0
  Al  Al1  1  0.485  0.508  0.256  1.0
  Al  Al2  1  0.515  0.492  0.743  1.0
  Al  Al3  1  0.018  0.006  0.246  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.500  1.000  1.000  1.0
  Fe  Fe7  1  0.000  0.499  1.000  1.0
  O  O8  1  0.656  0.334  0.421  1.0
  O  O9  1  0.158  0.168  0.590  1.0
  O  O10  1  0.846  0.832  0.075  1.0
  O  O11  1  0.337  0.662  0.914  1.0
  O  O12  1  0.344  0.668  0.579  1.0
  O  O13  1  0.843  0.834  0.410  1.0
  O  O14  1  0.154  0.167  0.926  1.0
  O  O15  1  0.664  0.336  0.086  1.0
  O  O16  1  0.149  0.353  0.260  1.0
  O  O17  1  0.642  0.143  0.754  1.0
  O  O18  1  0.358  0.857  0.246  1.0
  O  O19  1  0.851  0.647  0.740  1.0
[/CIF]
.