The material described by Na2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, and edges with three equivalent Na(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the third Na site, Na(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Na(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the fifth Na site, Na(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second O site, O(6) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third O site, O(1) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(2) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the sixth O site, O(4) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. is represented by the CIF card [CIF]
data_Na2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   10.958
_cell_length_c   5.391
_cell_angle_alpha   94.878
_cell_angle_beta   60.001
_cell_angle_gamma   85.122
_symmetry_Int_Tables_number   1
_cell_volume   271.798
_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  0.505  1.000  0.992  1.0
  Na  Na1  1  0.992  0.500  0.505  1.0
  Na  Na2  1  0.087  0.250  0.087  1.0
  Na  Na3  1  0.913  0.750  0.913  1.0
  Na  Na4  1  0.684  0.500  0.158  1.0
  Na  Na5  1  0.158  0.000  0.684  1.0
  Na  Na6  1  0.840  1.000  0.320  1.0
  Na  Na7  1  0.320  0.500  0.840  1.0
  Fe  Fe8  1  0.753  0.250  0.753  1.0
  Fe  Fe9  1  0.580  0.750  0.580  1.0
  Fe  Fe10  1  0.247  0.750  0.247  1.0
  Fe  Fe11  1  0.420  0.250  0.420  1.0
  O  O12  1  0.752  0.148  0.038  1.0
  O  O13  1  0.934  0.648  0.261  1.0
  O  O14  1  0.038  0.352  0.752  1.0
  O  O15  1  0.261  0.852  0.934  1.0
  O  O16  1  0.509  0.851  0.334  1.0
  O  O17  1  0.334  0.649  0.509  1.0
  O  O18  1  0.683  0.350  0.507  1.0
  O  O19  1  0.507  0.150  0.683  1.0
  O  O20  1  0.438  0.351  0.105  1.0
  O  O21  1  0.862  0.849  0.578  1.0
  O  O22  1  0.105  0.149  0.438  1.0
  O  O23  1  0.578  0.651  0.862  1.0
[/CIF]
.
The material described by Na2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, and edges with three equivalent Na(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the third Na site, Na(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Na(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the fifth Na site, Na(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second O site, O(6) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third O site, O(1) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(2) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the sixth O site, O(4) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Fe(1), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. is represented by the CIF card [CIF]
data_Na2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   10.958
_cell_length_c   5.391
_cell_angle_alpha   94.878
_cell_angle_beta   60.001
_cell_angle_gamma   85.122
_symmetry_Int_Tables_number   1
_cell_volume   271.798
_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  0.505  1.000  0.992  1.0
  Na  Na1  1  0.992  0.500  0.505  1.0
  Na  Na2  1  0.087  0.250  0.087  1.0
  Na  Na3  1  0.913  0.750  0.913  1.0
  Na  Na4  1  0.684  0.500  0.158  1.0
  Na  Na5  1  0.158  0.000  0.684  1.0
  Na  Na6  1  0.840  1.000  0.320  1.0
  Na  Na7  1  0.320  0.500  0.840  1.0
  Fe  Fe8  1  0.753  0.250  0.753  1.0
  Fe  Fe9  1  0.580  0.750  0.580  1.0
  Fe  Fe10  1  0.247  0.750  0.247  1.0
  Fe  Fe11  1  0.420  0.250  0.420  1.0
  O  O12  1  0.752  0.148  0.038  1.0
  O  O13  1  0.934  0.648  0.261  1.0
  O  O14  1  0.038  0.352  0.752  1.0
  O  O15  1  0.261  0.852  0.934  1.0
  O  O16  1  0.509  0.851  0.334  1.0
  O  O17  1  0.334  0.649  0.509  1.0
  O  O18  1  0.683  0.350  0.507  1.0
  O  O19  1  0.507  0.150  0.683  1.0
  O  O20  1  0.438  0.351  0.105  1.0
  O  O21  1  0.862  0.849  0.578  1.0
  O  O22  1  0.105  0.149  0.438  1.0
  O  O23  1  0.578  0.651  0.862  1.0
[/CIF]
.