The structure described by Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Nd(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra. is represented by the CIF file [CIF]
data_Nd(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.363
_cell_length_c   5.614
_cell_angle_alpha   61.467
_cell_angle_beta   118.533
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   116.644
_cell_formula_units_Z   1
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
  Nd  Nd0  1  0.119  0.881  0.358  1.0
  Fe  Fe1  1  0.649  0.351  0.947  1.0
  Fe  Fe2  1  0.858  0.142  0.573  1.0
  Fe  Fe3  1  0.346  0.654  0.039  1.0
  O  O4  1  0.240  0.048  0.772  1.0
  O  O5  1  0.581  0.760  0.772  1.0
  O  O6  1  0.952  0.419  0.772  1.0
  O  O7  1  0.513  0.320  0.256  1.0
  O  O8  1  0.063  0.487  0.256  1.0
  O  O9  1  0.680  0.937  0.256  1.0
[/CIF]
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The structure described by Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Nd(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra. is represented by the CIF file [CIF]
data_Nd(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.363
_cell_length_c   5.614
_cell_angle_alpha   61.467
_cell_angle_beta   118.533
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   116.644
_cell_formula_units_Z   1
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
  Nd  Nd0  1  0.119  0.881  0.358  1.0
  Fe  Fe1  1  0.649  0.351  0.947  1.0
  Fe  Fe2  1  0.858  0.142  0.573  1.0
  Fe  Fe3  1  0.346  0.654  0.039  1.0
  O  O4  1  0.240  0.048  0.772  1.0
  O  O5  1  0.581  0.760  0.772  1.0
  O  O6  1  0.952  0.419  0.772  1.0
  O  O7  1  0.513  0.320  0.256  1.0
  O  O8  1  0.063  0.487  0.256  1.0
  O  O9  1  0.680  0.937  0.256  1.0
[/CIF]
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