The compound described by YFeO3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing FeO5 trigonal bipyramids. 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 three equivalent Y(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OY3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.540
_cell_length_b   3.540
_cell_length_c   11.633
_cell_angle_alpha   89.997
_cell_angle_beta   89.998
_cell_angle_gamma   119.933
_symmetry_Int_Tables_number   1
_cell_volume   126.341
_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
  Fe  Fe0  1  0.332  0.668  0.750  1.0
  Fe  Fe1  1  0.668  0.332  0.250  1.0
  O  O2  1  0.001  0.999  0.250  1.0
  O  O3  1  0.999  0.001  0.750  1.0
  O  O4  1  0.667  0.333  0.415  1.0
  O  O5  1  0.333  0.667  0.915  1.0
  O  O6  1  0.333  0.667  0.585  1.0
  O  O7  1  0.667  0.333  0.085  1.0
  Y  Y8  1  1.000  0.000  0.500  1.0
  Y  Y9  1  0.000  1.000  0.000  1.0
[/CIF]
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The compound described by YFeO3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing FeO5 trigonal bipyramids. 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 three equivalent Y(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OY3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.540
_cell_length_b   3.540
_cell_length_c   11.633
_cell_angle_alpha   89.997
_cell_angle_beta   89.998
_cell_angle_gamma   119.933
_symmetry_Int_Tables_number   1
_cell_volume   126.341
_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
  Fe  Fe0  1  0.332  0.668  0.750  1.0
  Fe  Fe1  1  0.668  0.332  0.250  1.0
  O  O2  1  0.001  0.999  0.250  1.0
  O  O3  1  0.999  0.001  0.750  1.0
  O  O4  1  0.667  0.333  0.415  1.0
  O  O5  1  0.333  0.667  0.915  1.0
  O  O6  1  0.333  0.667  0.585  1.0
  O  O7  1  0.667  0.333  0.085  1.0
  Y  Y8  1  1.000  0.000  0.500  1.0
  Y  Y9  1  0.000  1.000  0.000  1.0
[/CIF]
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