The material structure described by ErNiO3 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. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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 Ni(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OEr2Ni2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.107
_cell_length_b   5.495
_cell_length_c   7.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.780
_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  0.479  0.422  0.750  1.0
  Er  Er1  1  0.021  0.922  0.750  1.0
  Er  Er2  1  0.521  0.578  0.250  1.0
  Er  Er3  1  0.979  0.078  0.250  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.693  0.306  0.448  1.0
  O  O9  1  0.807  0.806  0.052  1.0
  O  O10  1  0.307  0.694  0.552  1.0
  O  O11  1  0.193  0.194  0.948  1.0
  O  O12  1  0.193  0.194  0.552  1.0
  O  O13  1  0.307  0.694  0.948  1.0
  O  O14  1  0.807  0.806  0.448  1.0
  O  O15  1  0.693  0.306  0.052  1.0
  O  O16  1  0.106  0.469  0.250  1.0
  O  O17  1  0.394  0.969  0.250  1.0
  O  O18  1  0.894  0.531  0.750  1.0
  O  O19  1  0.606  0.031  0.750  1.0
[/CIF]
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The material structure described by ErNiO3 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. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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 Ni(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OEr2Ni2 trigonal pyramids. is represented by the CIF card [CIF]
data_ErNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.107
_cell_length_b   5.495
_cell_length_c   7.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.780
_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  0.479  0.422  0.750  1.0
  Er  Er1  1  0.021  0.922  0.750  1.0
  Er  Er2  1  0.521  0.578  0.250  1.0
  Er  Er3  1  0.979  0.078  0.250  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.693  0.306  0.448  1.0
  O  O9  1  0.807  0.806  0.052  1.0
  O  O10  1  0.307  0.694  0.552  1.0
  O  O11  1  0.193  0.194  0.948  1.0
  O  O12  1  0.193  0.194  0.552  1.0
  O  O13  1  0.307  0.694  0.948  1.0
  O  O14  1  0.807  0.806  0.448  1.0
  O  O15  1  0.693  0.306  0.052  1.0
  O  O16  1  0.106  0.469  0.250  1.0
  O  O17  1  0.394  0.969  0.250  1.0
  O  O18  1  0.894  0.531  0.750  1.0
  O  O19  1  0.606  0.031  0.750  1.0
[/CIF]
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