The structure described by Na3FeO3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(5), and one O(8) atom. In the third Na site, Na(3) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Na(6)O4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(4), and one O(6) atom. In the fifth Na site, Na(5) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Na(11)O4 trigonal pyramids. In the sixth Na site, Na(6) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Na(3)O4 trigonal pyramids. In the seventh Na site, Na(7) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(6), and one O(8) atom. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the ninth Na site, Na(9) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(3), and one O(8) atom. In the tenth Na site, Na(10) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(7), and one O(9) atom. In the eleventh Na site, Na(11) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Na(5)O4 trigonal pyramids. In the twelfth Na site, Na(12) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(5), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Na(11)O4 trigonal pyramids, and corners with two equivalent Na(5)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(3), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Na(3)O4 trigonal pyramids, and corners with two equivalent Na(6)O4 trigonal pyramids. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Na(11)O4 trigonal pyramids, and corners with two equivalent Na(5)O4 trigonal pyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Na(3)O4 trigonal pyramids, and corners with two equivalent Na(6)O4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(4), one Na(7), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Na(12), one Na(2), one Na(8), one Na(9), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(12), one Na(2), one Na(8), one Na(9), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(10), one Na(4), one Na(7), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge, face, and corner-sharing ONa4Fe2 octahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(11), one Na(12), one Na(2), one Na(5), one Na(8), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Na(4), one Na(6), one Na(7), and one Fe(4) atom to form distorted ONa5Fe octahedra that share corners with two equivalent O(11)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe pentagonal pyramid, corners with three equivalent O(8)Na5Fe pentagonal pyramids,  an edgeedge with one O(12)Na5Fe octahedra, and edges with two equivalent O(4)Na4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the seventh O site, O(7) is bonded to one Na(1), one Na(10), one Na(11), one Na(5), one Na(8), and one Fe(1) atom to form distorted ONa5Fe pentagonal pyramids that share  a cornercorner with one O(2)Na4Fe2 octahedra,  a cornercorner with one O(6)Na5Fe octahedra, corners with two equivalent O(11)Na5Fe octahedra,  a faceface with one O(4)Na4Fe2 octahedra, and  a faceface with one O(11)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(6), one Na(7), one Na(9), and one Fe(2) atom to form distorted ONa5Fe pentagonal pyramids that share  a cornercorner with one O(4)Na4Fe2 octahedra, corners with two equivalent O(12)Na5Fe octahedra, corners with three equivalent O(2)Na4Fe2 octahedra, corners with three equivalent O(6)Na5Fe octahedra, and  a faceface with one O(12)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 37-67°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Na(10), one Na(11), one Na(12), one Na(5), one Na(8), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Na(3), one Na(4), one Na(6), one Na(7), one Na(9), and one Fe(4) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(10), one Na(11), one Na(4), one Na(5), and one Fe(1) atom to form distorted ONa5Fe octahedra that share corners with two equivalent O(6)Na5Fe octahedra, corners with two equivalent O(7)Na5Fe pentagonal pyramids, edges with two equivalent O(4)Na4Fe2 octahedra, and  a faceface with one O(7)Na5Fe pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-37°. In the twelfth O site, O(12) is bonded to one Na(12), one Na(2), one Na(3), one Na(6), one Na(9), and one Fe(2) atom to form ONa5Fe octahedra that share corners with two equivalent O(8)Na5Fe pentagonal pyramids,  an edgeedge with one O(6)Na5Fe octahedra, edges with two equivalent O(2)Na4Fe2 octahedra, and  a faceface with one O(8)Na5Fe pentagonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.901
_cell_length_c   12.482
_cell_angle_alpha   90.489
_cell_angle_beta   89.201
_cell_angle_gamma   115.570
_symmetry_Int_Tables_number   1
_cell_volume   394.580
_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  0.858  0.302  0.778  1.0
  Na  Na1  1  0.642  0.197  0.281  1.0
  Na  Na2  1  0.244  0.779  0.484  1.0
  Na  Na3  1  0.360  0.805  0.722  1.0
  Na  Na4  1  0.742  0.282  0.016  1.0
  Na  Na5  1  0.756  0.222  0.516  1.0
  Na  Na6  1  0.293  0.352  0.599  1.0
  Na  Na7  1  0.204  0.148  0.098  1.0
  Na  Na8  1  0.709  0.640  0.403  1.0
  Na  Na9  1  0.791  0.859  0.899  1.0
  Na  Na10  1  0.259  0.720  0.983  1.0
  Na  Na11  1  0.142  0.698  0.224  1.0
  Fe  Fe12  1  0.324  0.241  0.841  1.0
  Fe  Fe13  1  0.178  0.267  0.342  1.0
  Fe  Fe14  1  0.679  0.759  0.164  1.0
  Fe  Fe15  1  0.826  0.740  0.659  1.0
  O  O16  1  0.574  0.532  0.773  1.0
  O  O17  1  0.905  0.949  0.261  1.0
  O  O18  1  0.442  0.468  0.217  1.0
  O  O19  1  0.071  0.030  0.729  1.0
  O  O20  1  0.510  0.938  0.129  1.0
  O  O21  1  0.004  0.551  0.632  1.0
  O  O22  1  0.109  0.307  0.936  1.0
  O  O23  1  0.389  0.192  0.436  1.0
  O  O24  1  0.878  0.703  0.067  1.0
  O  O25  1  0.616  0.806  0.569  1.0
  O  O26  1  0.501  0.051  0.872  1.0
  O  O27  1  0.994  0.460  0.371  1.0
[/CIF]
.
The structure described by Na3FeO3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(5), and one O(8) atom. In the third Na site, Na(3) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Na(6)O4 trigonal pyramids. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(4), and one O(6) atom. In the fifth Na site, Na(5) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Na(11)O4 trigonal pyramids. In the sixth Na site, Na(6) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and edges with two equivalent Na(3)O4 trigonal pyramids. In the seventh Na site, Na(7) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(6), and one O(8) atom. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the ninth Na site, Na(9) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(3), and one O(8) atom. In the tenth Na site, Na(10) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(7), and one O(9) atom. In the eleventh Na site, Na(11) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form distorted NaO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and edges with two equivalent Na(5)O4 trigonal pyramids. In the twelfth Na site, Na(12) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(5), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Na(11)O4 trigonal pyramids, and corners with two equivalent Na(5)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(3), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Na(3)O4 trigonal pyramids, and corners with two equivalent Na(6)O4 trigonal pyramids. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Na(11)O4 trigonal pyramids, and corners with two equivalent Na(5)O4 trigonal pyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Na(3)O4 trigonal pyramids, and corners with two equivalent Na(6)O4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(10), one Na(4), one Na(7), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Na(12), one Na(2), one Na(8), one Na(9), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing ONa4Fe2 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(12), one Na(2), one Na(8), one Na(9), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(10), one Na(4), one Na(7), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge, face, and corner-sharing ONa4Fe2 octahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(11), one Na(12), one Na(2), one Na(5), one Na(8), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Na(4), one Na(6), one Na(7), and one Fe(4) atom to form distorted ONa5Fe octahedra that share corners with two equivalent O(11)Na5Fe octahedra,  a cornercorner with one O(7)Na5Fe pentagonal pyramid, corners with three equivalent O(8)Na5Fe pentagonal pyramids,  an edgeedge with one O(12)Na5Fe octahedra, and edges with two equivalent O(4)Na4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the seventh O site, O(7) is bonded to one Na(1), one Na(10), one Na(11), one Na(5), one Na(8), and one Fe(1) atom to form distorted ONa5Fe pentagonal pyramids that share  a cornercorner with one O(2)Na4Fe2 octahedra,  a cornercorner with one O(6)Na5Fe octahedra, corners with two equivalent O(11)Na5Fe octahedra,  a faceface with one O(4)Na4Fe2 octahedra, and  a faceface with one O(11)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(6), one Na(7), one Na(9), and one Fe(2) atom to form distorted ONa5Fe pentagonal pyramids that share  a cornercorner with one O(4)Na4Fe2 octahedra, corners with two equivalent O(12)Na5Fe octahedra, corners with three equivalent O(2)Na4Fe2 octahedra, corners with three equivalent O(6)Na5Fe octahedra, and  a faceface with one O(12)Na5Fe octahedra. The corner-sharing octahedral tilt angles range from 37-67°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Na(10), one Na(11), one Na(12), one Na(5), one Na(8), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Na(3), one Na(4), one Na(6), one Na(7), one Na(9), and one Fe(4) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(10), one Na(11), one Na(4), one Na(5), and one Fe(1) atom to form distorted ONa5Fe octahedra that share corners with two equivalent O(6)Na5Fe octahedra, corners with two equivalent O(7)Na5Fe pentagonal pyramids, edges with two equivalent O(4)Na4Fe2 octahedra, and  a faceface with one O(7)Na5Fe pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-37°. In the twelfth O site, O(12) is bonded to one Na(12), one Na(2), one Na(3), one Na(6), one Na(9), and one Fe(2) atom to form ONa5Fe octahedra that share corners with two equivalent O(8)Na5Fe pentagonal pyramids,  an edgeedge with one O(6)Na5Fe octahedra, edges with two equivalent O(2)Na4Fe2 octahedra, and  a faceface with one O(8)Na5Fe pentagonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.901
_cell_length_c   12.482
_cell_angle_alpha   90.489
_cell_angle_beta   89.201
_cell_angle_gamma   115.570
_symmetry_Int_Tables_number   1
_cell_volume   394.580
_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  0.858  0.302  0.778  1.0
  Na  Na1  1  0.642  0.197  0.281  1.0
  Na  Na2  1  0.244  0.779  0.484  1.0
  Na  Na3  1  0.360  0.805  0.722  1.0
  Na  Na4  1  0.742  0.282  0.016  1.0
  Na  Na5  1  0.756  0.222  0.516  1.0
  Na  Na6  1  0.293  0.352  0.599  1.0
  Na  Na7  1  0.204  0.148  0.098  1.0
  Na  Na8  1  0.709  0.640  0.403  1.0
  Na  Na9  1  0.791  0.859  0.899  1.0
  Na  Na10  1  0.259  0.720  0.983  1.0
  Na  Na11  1  0.142  0.698  0.224  1.0
  Fe  Fe12  1  0.324  0.241  0.841  1.0
  Fe  Fe13  1  0.178  0.267  0.342  1.0
  Fe  Fe14  1  0.679  0.759  0.164  1.0
  Fe  Fe15  1  0.826  0.740  0.659  1.0
  O  O16  1  0.574  0.532  0.773  1.0
  O  O17  1  0.905  0.949  0.261  1.0
  O  O18  1  0.442  0.468  0.217  1.0
  O  O19  1  0.071  0.030  0.729  1.0
  O  O20  1  0.510  0.938  0.129  1.0
  O  O21  1  0.004  0.551  0.632  1.0
  O  O22  1  0.109  0.307  0.936  1.0
  O  O23  1  0.389  0.192  0.436  1.0
  O  O24  1  0.878  0.703  0.067  1.0
  O  O25  1  0.616  0.806  0.569  1.0
  O  O26  1  0.501  0.051  0.872  1.0
  O  O27  1  0.994  0.460  0.371  1.0
[/CIF]
.