The crystal structure described by ErMnO3 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. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. 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 Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OEr2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.754
_cell_length_c   7.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   219.058
_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  0.019  0.916  0.750  1.0
  Er  Er1  1  0.519  0.584  0.250  1.0
  Er  Er2  1  0.481  0.416  0.750  1.0
  Er  Er3  1  0.981  0.084  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  0.500  1.0
  Mn  Mn6  1  1.000  0.500  1.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.699  0.327  0.443  1.0
  O  O9  1  0.199  0.173  0.557  1.0
  O  O10  1  0.801  0.827  0.057  1.0
  O  O11  1  0.301  0.673  0.943  1.0
  O  O12  1  0.301  0.673  0.557  1.0
  O  O13  1  0.801  0.827  0.443  1.0
  O  O14  1  0.199  0.173  0.943  1.0
  O  O15  1  0.699  0.327  0.057  1.0
  O  O16  1  0.121  0.457  0.250  1.0
  O  O17  1  0.621  0.043  0.750  1.0
  O  O18  1  0.379  0.957  0.250  1.0
  O  O19  1  0.879  0.543  0.750  1.0
[/CIF]
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The crystal structure described by ErMnO3 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. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. 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 Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OEr2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.754
_cell_length_c   7.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   219.058
_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  0.019  0.916  0.750  1.0
  Er  Er1  1  0.519  0.584  0.250  1.0
  Er  Er2  1  0.481  0.416  0.750  1.0
  Er  Er3  1  0.981  0.084  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  0.500  1.0
  Mn  Mn6  1  1.000  0.500  1.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.699  0.327  0.443  1.0
  O  O9  1  0.199  0.173  0.557  1.0
  O  O10  1  0.801  0.827  0.057  1.0
  O  O11  1  0.301  0.673  0.943  1.0
  O  O12  1  0.301  0.673  0.557  1.0
  O  O13  1  0.801  0.827  0.443  1.0
  O  O14  1  0.199  0.173  0.943  1.0
  O  O15  1  0.699  0.327  0.057  1.0
  O  O16  1  0.121  0.457  0.250  1.0
  O  O17  1  0.621  0.043  0.750  1.0
  O  O18  1  0.379  0.957  0.250  1.0
  O  O19  1  0.879  0.543  0.750  1.0
[/CIF]
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