The material described by FeAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 50°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 60-83°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   4.936
_cell_length_c   7.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.404
_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  0.994  0.465  0.250  1.0
  Al  Al1  1  0.494  0.035  0.750  1.0
  Al  Al2  1  0.506  0.965  0.250  1.0
  Al  Al3  1  0.006  0.535  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.664  0.829  0.922  1.0
  O  O9  1  0.164  0.671  0.078  1.0
  O  O10  1  0.836  0.329  0.578  1.0
  O  O11  1  0.336  0.171  0.422  1.0
  O  O12  1  0.336  0.171  0.078  1.0
  O  O13  1  0.836  0.329  0.922  1.0
  O  O14  1  0.164  0.671  0.422  1.0
  O  O15  1  0.664  0.829  0.578  1.0
  O  O16  1  0.142  0.893  0.750  1.0
  O  O17  1  0.642  0.607  0.250  1.0
  O  O18  1  0.358  0.393  0.750  1.0
  O  O19  1  0.858  0.107  0.250  1.0
[/CIF]
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The material described by FeAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 50°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 60-83°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   4.936
_cell_length_c   7.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.404
_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  0.994  0.465  0.250  1.0
  Al  Al1  1  0.494  0.035  0.750  1.0
  Al  Al2  1  0.506  0.965  0.250  1.0
  Al  Al3  1  0.006  0.535  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.664  0.829  0.922  1.0
  O  O9  1  0.164  0.671  0.078  1.0
  O  O10  1  0.836  0.329  0.578  1.0
  O  O11  1  0.336  0.171  0.422  1.0
  O  O12  1  0.336  0.171  0.078  1.0
  O  O13  1  0.836  0.329  0.922  1.0
  O  O14  1  0.164  0.671  0.422  1.0
  O  O15  1  0.664  0.829  0.578  1.0
  O  O16  1  0.142  0.893  0.750  1.0
  O  O17  1  0.642  0.607  0.250  1.0
  O  O18  1  0.358  0.393  0.750  1.0
  O  O19  1  0.858  0.107  0.250  1.0
[/CIF]
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