The material described by NaFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with nine equivalent Na(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.082
_cell_length_b   5.082
_cell_length_c   6.026
_cell_angle_alpha   65.062
_cell_angle_beta   90.000
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   117.723
_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
  Na  Na0  1  0.639  0.722  0.918  1.0
  Na  Na1  1  0.361  0.278  0.082  1.0
  Fe  Fe2  1  0.836  0.327  0.509  1.0
  Fe  Fe3  1  0.164  0.673  0.491  1.0
  O  O4  1  0.439  0.739  0.298  1.0
  O  O5  1  0.178  0.859  0.702  1.0
  O  O6  1  0.963  0.477  0.702  1.0
  O  O7  1  0.038  0.523  0.299  1.0
  O  O8  1  0.822  0.141  0.298  1.0
  O  O9  1  0.561  0.261  0.702  1.0
[/CIF]
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The material described by NaFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with nine equivalent Na(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.082
_cell_length_b   5.082
_cell_length_c   6.026
_cell_angle_alpha   65.062
_cell_angle_beta   90.000
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   117.723
_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
  Na  Na0  1  0.639  0.722  0.918  1.0
  Na  Na1  1  0.361  0.278  0.082  1.0
  Fe  Fe2  1  0.836  0.327  0.509  1.0
  Fe  Fe3  1  0.164  0.673  0.491  1.0
  O  O4  1  0.439  0.739  0.298  1.0
  O  O5  1  0.178  0.859  0.702  1.0
  O  O6  1  0.963  0.477  0.702  1.0
  O  O7  1  0.038  0.523  0.299  1.0
  O  O8  1  0.822  0.141  0.298  1.0
  O  O9  1  0.561  0.261  0.702  1.0
[/CIF]
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