The material described by NaFe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Fe(1) atoms to form OFe6 octahedra that share corners with six equivalent O(2)Na3Fe3 octahedra, edges with six equivalent O(1)Fe6 octahedra, and edges with six equivalent O(2)Na3Fe3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O site, O(2) is bonded to three equivalent Na(1) and three equivalent Fe(1) atoms to form ONa3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Na3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, and edges with nine equivalent O(2)Na3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_NaFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   3.112
_cell_length_c   7.847
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.823
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.667  0.333  0.833  1.0
  Fe  Fe2  1  0.333  0.667  0.167  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.667  0.333  0.293  1.0
  O  O5  1  0.333  0.667  0.707  1.0
[/CIF]
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The material described by NaFe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Fe(1) atoms to form OFe6 octahedra that share corners with six equivalent O(2)Na3Fe3 octahedra, edges with six equivalent O(1)Fe6 octahedra, and edges with six equivalent O(2)Na3Fe3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O site, O(2) is bonded to three equivalent Na(1) and three equivalent Fe(1) atoms to form ONa3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Na3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, and edges with nine equivalent O(2)Na3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_NaFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   3.112
_cell_length_c   7.847
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.823
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.667  0.333  0.833  1.0
  Fe  Fe2  1  0.333  0.667  0.167  1.0
  O  O3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.667  0.333  0.293  1.0
  O  O5  1  0.333  0.667  0.707  1.0
[/CIF]
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