The crystal structure described by Na2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with five equivalent Na(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. is represented by the CIF card [CIF]
data_Na2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   9.302
_cell_length_c   5.580
_cell_angle_alpha   79.045
_cell_angle_beta   68.534
_cell_angle_gamma   100.954
_symmetry_Int_Tables_number   1
_cell_volume   253.724
_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
  Na  Na0  1  0.993  0.984  0.507  1.0
  Na  Na1  1  0.257  0.516  0.743  1.0
  Na  Na2  1  0.743  0.484  0.257  1.0
  Na  Na3  1  0.507  0.016  0.993  1.0
  Na  Na4  1  0.423  0.845  0.579  1.0
  Na  Na5  1  0.827  0.655  0.671  1.0
  Na  Na6  1  0.671  0.345  0.827  1.0
  Na  Na7  1  0.579  0.155  0.423  1.0
  Fe  Fe8  1  0.336  0.671  0.166  1.0
  Fe  Fe9  1  0.084  0.171  0.914  1.0
  Fe  Fe10  1  0.914  0.829  0.084  1.0
  Fe  Fe11  1  0.166  0.329  0.336  1.0
  O  O12  1  0.057  0.500  0.443  1.0
  O  O13  1  0.443  0.500  0.057  1.0
  O  O14  1  0.193  0.000  0.807  1.0
  O  O15  1  0.807  1.000  0.193  1.0
  O  O16  1  0.184  0.808  0.306  1.0
  O  O17  1  0.626  0.809  0.886  1.0
  O  O18  1  0.066  0.692  0.944  1.0
  O  O19  1  0.624  0.691  0.364  1.0
  O  O20  1  0.364  0.309  0.624  1.0
  O  O21  1  0.944  0.308  0.066  1.0
  O  O22  1  0.886  0.191  0.626  1.0
  O  O23  1  0.306  0.192  0.184  1.0
[/CIF]
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The crystal structure described by Na2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with five equivalent Na(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. is represented by the CIF card [CIF]
data_Na2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   9.302
_cell_length_c   5.580
_cell_angle_alpha   79.045
_cell_angle_beta   68.534
_cell_angle_gamma   100.954
_symmetry_Int_Tables_number   1
_cell_volume   253.724
_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
  Na  Na0  1  0.993  0.984  0.507  1.0
  Na  Na1  1  0.257  0.516  0.743  1.0
  Na  Na2  1  0.743  0.484  0.257  1.0
  Na  Na3  1  0.507  0.016  0.993  1.0
  Na  Na4  1  0.423  0.845  0.579  1.0
  Na  Na5  1  0.827  0.655  0.671  1.0
  Na  Na6  1  0.671  0.345  0.827  1.0
  Na  Na7  1  0.579  0.155  0.423  1.0
  Fe  Fe8  1  0.336  0.671  0.166  1.0
  Fe  Fe9  1  0.084  0.171  0.914  1.0
  Fe  Fe10  1  0.914  0.829  0.084  1.0
  Fe  Fe11  1  0.166  0.329  0.336  1.0
  O  O12  1  0.057  0.500  0.443  1.0
  O  O13  1  0.443  0.500  0.057  1.0
  O  O14  1  0.193  0.000  0.807  1.0
  O  O15  1  0.807  1.000  0.193  1.0
  O  O16  1  0.184  0.808  0.306  1.0
  O  O17  1  0.626  0.809  0.886  1.0
  O  O18  1  0.066  0.692  0.944  1.0
  O  O19  1  0.624  0.691  0.364  1.0
  O  O20  1  0.364  0.309  0.624  1.0
  O  O21  1  0.944  0.308  0.066  1.0
  O  O22  1  0.886  0.191  0.626  1.0
  O  O23  1  0.306  0.192  0.184  1.0
[/CIF]
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