The material described by FeAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.868
_cell_length_b   5.121
_cell_length_c   7.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   182.984
_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  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.476  0.437  0.750  1.0
  Fe  Fe5  1  0.524  0.563  0.250  1.0
  Fe  Fe6  1  0.024  0.937  0.750  1.0
  Fe  Fe7  1  0.976  0.063  0.250  1.0
  O  O8  1  0.138  0.437  0.250  1.0
  O  O9  1  0.362  0.936  0.250  1.0
  O  O10  1  0.638  0.064  0.750  1.0
  O  O11  1  0.862  0.563  0.750  1.0
  O  O12  1  0.190  0.194  0.572  1.0
  O  O13  1  0.190  0.194  0.928  1.0
  O  O14  1  0.310  0.694  0.928  1.0
  O  O15  1  0.310  0.694  0.572  1.0
  O  O16  1  0.690  0.306  0.072  1.0
  O  O17  1  0.690  0.306  0.428  1.0
  O  O18  1  0.810  0.806  0.072  1.0
  O  O19  1  0.810  0.806  0.428  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 in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.868
_cell_length_b   5.121
_cell_length_c   7.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   182.984
_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  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.476  0.437  0.750  1.0
  Fe  Fe5  1  0.524  0.563  0.250  1.0
  Fe  Fe6  1  0.024  0.937  0.750  1.0
  Fe  Fe7  1  0.976  0.063  0.250  1.0
  O  O8  1  0.138  0.437  0.250  1.0
  O  O9  1  0.362  0.936  0.250  1.0
  O  O10  1  0.638  0.064  0.750  1.0
  O  O11  1  0.862  0.563  0.750  1.0
  O  O12  1  0.190  0.194  0.572  1.0
  O  O13  1  0.190  0.194  0.928  1.0
  O  O14  1  0.310  0.694  0.928  1.0
  O  O15  1  0.310  0.694  0.572  1.0
  O  O16  1  0.690  0.306  0.072  1.0
  O  O17  1  0.690  0.306  0.428  1.0
  O  O18  1  0.810  0.806  0.072  1.0
  O  O19  1  0.810  0.806  0.428  1.0
[/CIF]
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