The material structure described by Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with three equivalent Na(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-27°. 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 distorted NaO6 octahedra that share corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the fourth Na site, Na(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-25°. In the fifth Na site, Na(5) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. In the sixth Na site, Na(6) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with six equivalent Na(1)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Na(5)O6 octahedra, corners with four equivalent Na(4)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Na(1)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted ONa3Fe3 octahedra that share  a cornercorner with one O(2)Na3Fe3 octahedra,  an edgeedge with one O(2)Na3Fe3 octahedra, and edges with two equivalent O(5)Na5Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(5), two equivalent Na(1), two equivalent Na(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one Na(6), two equivalent Na(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Na(6), and one Fe(1) atom to form distorted ONa5Fe octahedra that share corners with three equivalent O(5)Na5Fe octahedra,  an edgeedge with one O(2)Na3Fe3 octahedra, and edges with two equivalent O(5)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.188
_cell_length_b   8.188
_cell_length_c   5.590
_cell_angle_alpha   77.391
_cell_angle_beta   77.391
_cell_angle_gamma   99.145
_symmetry_Int_Tables_number   1
_cell_volume   348.441
_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  0.637  0.882  0.518  1.0
  Na  Na1  1  0.882  0.637  0.518  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.743  0.257  0.500  1.0
  Na  Na5  1  0.500  0.500  0.500  1.0
  Na  Na6  1  0.257  0.743  0.500  1.0
  Na  Na7  1  0.625  0.375  0.000  1.0
  Na  Na8  1  0.375  0.625  0.000  1.0
  Na  Na9  1  0.363  0.118  0.482  1.0
  Na  Na10  1  0.118  0.363  0.482  1.0
  Na  Na11  1  0.500  0.000  0.000  1.0
  Fe  Fe12  1  0.749  0.749  0.030  1.0
  Fe  Fe13  1  0.875  0.125  0.000  1.0
  Fe  Fe14  1  0.125  0.875  0.000  1.0
  Fe  Fe15  1  0.251  0.251  0.970  1.0
  O  O16  1  0.988  0.771  0.822  1.0
  O  O17  1  0.771  0.988  0.822  1.0
  O  O18  1  0.890  0.890  0.193  1.0
  O  O19  1  0.662  0.662  0.811  1.0
  O  O20  1  0.318  0.876  0.784  1.0
  O  O21  1  0.876  0.318  0.784  1.0
  O  O22  1  0.548  0.756  0.228  1.0
  O  O23  1  0.756  0.548  0.228  1.0
  O  O24  1  0.452  0.244  0.772  1.0
  O  O25  1  0.244  0.452  0.772  1.0
  O  O26  1  0.682  0.124  0.216  1.0
  O  O27  1  0.124  0.682  0.216  1.0
  O  O28  1  0.338  0.338  0.189  1.0
  O  O29  1  0.110  0.110  0.807  1.0
  O  O30  1  0.229  0.012  0.178  1.0
  O  O31  1  0.012  0.229  0.178  1.0
[/CIF]
.
The material structure described by Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with three equivalent Na(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-27°. 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 distorted NaO6 octahedra that share corners with two equivalent Na(4)O6 octahedra, corners with two equivalent Na(5)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the fourth Na site, Na(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-25°. In the fifth Na site, Na(5) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. In the sixth Na site, Na(6) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with six equivalent Na(1)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Na(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Na(5)O6 octahedra, corners with four equivalent Na(4)O6 octahedra,  an edgeedge with one Na(5)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Na(1)O6 octahedra,  an edgeedge with one Na(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted ONa3Fe3 octahedra that share  a cornercorner with one O(2)Na3Fe3 octahedra,  an edgeedge with one O(2)Na3Fe3 octahedra, and edges with two equivalent O(5)Na5Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(5), two equivalent Na(1), two equivalent Na(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one Na(6), two equivalent Na(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Na(5), one Na(6), and one Fe(1) atom to form distorted ONa5Fe octahedra that share corners with three equivalent O(5)Na5Fe octahedra,  an edgeedge with one O(2)Na3Fe3 octahedra, and edges with two equivalent O(5)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.188
_cell_length_b   8.188
_cell_length_c   5.590
_cell_angle_alpha   77.391
_cell_angle_beta   77.391
_cell_angle_gamma   99.145
_symmetry_Int_Tables_number   1
_cell_volume   348.441
_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  0.637  0.882  0.518  1.0
  Na  Na1  1  0.882  0.637  0.518  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.743  0.257  0.500  1.0
  Na  Na5  1  0.500  0.500  0.500  1.0
  Na  Na6  1  0.257  0.743  0.500  1.0
  Na  Na7  1  0.625  0.375  0.000  1.0
  Na  Na8  1  0.375  0.625  0.000  1.0
  Na  Na9  1  0.363  0.118  0.482  1.0
  Na  Na10  1  0.118  0.363  0.482  1.0
  Na  Na11  1  0.500  0.000  0.000  1.0
  Fe  Fe12  1  0.749  0.749  0.030  1.0
  Fe  Fe13  1  0.875  0.125  0.000  1.0
  Fe  Fe14  1  0.125  0.875  0.000  1.0
  Fe  Fe15  1  0.251  0.251  0.970  1.0
  O  O16  1  0.988  0.771  0.822  1.0
  O  O17  1  0.771  0.988  0.822  1.0
  O  O18  1  0.890  0.890  0.193  1.0
  O  O19  1  0.662  0.662  0.811  1.0
  O  O20  1  0.318  0.876  0.784  1.0
  O  O21  1  0.876  0.318  0.784  1.0
  O  O22  1  0.548  0.756  0.228  1.0
  O  O23  1  0.756  0.548  0.228  1.0
  O  O24  1  0.452  0.244  0.772  1.0
  O  O25  1  0.244  0.452  0.772  1.0
  O  O26  1  0.682  0.124  0.216  1.0
  O  O27  1  0.124  0.682  0.216  1.0
  O  O28  1  0.338  0.338  0.189  1.0
  O  O29  1  0.110  0.110  0.807  1.0
  O  O30  1  0.229  0.012  0.178  1.0
  O  O31  1  0.012  0.229  0.178  1.0
[/CIF]
.