The material described by ErFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Er(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OEr2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.235
_cell_length_b   5.586
_cell_length_c   7.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.007
_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
  Er  Er0  1  0.020  0.927  0.750  1.0
  Er  Er1  1  0.520  0.573  0.250  1.0
  Er  Er2  1  0.480  0.427  0.750  1.0
  Er  Er3  1  0.980  0.073  0.250  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  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.688  0.308  0.438  1.0
  O  O9  1  0.188  0.192  0.562  1.0
  O  O10  1  0.812  0.808  0.062  1.0
  O  O11  1  0.312  0.692  0.938  1.0
  O  O12  1  0.312  0.692  0.562  1.0
  O  O13  1  0.812  0.808  0.438  1.0
  O  O14  1  0.188  0.192  0.938  1.0
  O  O15  1  0.688  0.308  0.062  1.0
  O  O16  1  0.122  0.454  0.250  1.0
  O  O17  1  0.622  0.046  0.750  1.0
  O  O18  1  0.378  0.954  0.250  1.0
  O  O19  1  0.878  0.546  0.750  1.0
[/CIF]
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The material described by ErFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Er(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OEr2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.235
_cell_length_b   5.586
_cell_length_c   7.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.007
_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
  Er  Er0  1  0.020  0.927  0.750  1.0
  Er  Er1  1  0.520  0.573  0.250  1.0
  Er  Er2  1  0.480  0.427  0.750  1.0
  Er  Er3  1  0.980  0.073  0.250  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  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.688  0.308  0.438  1.0
  O  O9  1  0.188  0.192  0.562  1.0
  O  O10  1  0.812  0.808  0.062  1.0
  O  O11  1  0.312  0.692  0.938  1.0
  O  O12  1  0.312  0.692  0.562  1.0
  O  O13  1  0.812  0.808  0.438  1.0
  O  O14  1  0.188  0.192  0.938  1.0
  O  O15  1  0.688  0.308  0.062  1.0
  O  O16  1  0.122  0.454  0.250  1.0
  O  O17  1  0.622  0.046  0.750  1.0
  O  O18  1  0.378  0.954  0.250  1.0
  O  O19  1  0.878  0.546  0.750  1.0
[/CIF]
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