The compound described by InFeO3 crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent In(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In(1) is bonded to six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent In(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing OIn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_InFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.398
_cell_length_b   3.398
_cell_length_c   12.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.564
_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
  In  In0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.333  0.667  0.750  1.0
  Fe  Fe3  1  0.667  0.333  0.250  1.0
  O  O4  1  0.000  0.000  0.750  1.0
  O  O5  1  0.000  0.000  0.250  1.0
  O  O6  1  0.667  0.333  0.414  1.0
  O  O7  1  0.333  0.667  0.914  1.0
  O  O8  1  0.667  0.333  0.086  1.0
  O  O9  1  0.333  0.667  0.586  1.0
[/CIF]
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The compound described by InFeO3 crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent In(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In(1) is bonded to six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent In(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing OIn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_InFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.398
_cell_length_b   3.398
_cell_length_c   12.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.564
_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
  In  In0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.333  0.667  0.750  1.0
  Fe  Fe3  1  0.667  0.333  0.250  1.0
  O  O4  1  0.000  0.000  0.750  1.0
  O  O5  1  0.000  0.000  0.250  1.0
  O  O6  1  0.667  0.333  0.414  1.0
  O  O7  1  0.333  0.667  0.914  1.0
  O  O8  1  0.667  0.333  0.086  1.0
  O  O9  1  0.333  0.667  0.586  1.0
[/CIF]
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