The compound described by Na3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Na(2)O4 trigonal pyramids. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Na(2)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 36°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Na3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.527
_cell_length_b   5.723
_cell_length_c   5.778
_cell_angle_alpha   65.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.904
_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  0.222  0.857  0.696  1.0
  Na  Na1  1  0.722  0.643  0.804  1.0
  Na  Na2  1  0.778  0.143  0.304  1.0
  Na  Na3  1  0.278  0.357  0.196  1.0
  Na  Na4  1  0.985  0.742  0.719  1.0
  Na  Na5  1  0.485  0.758  0.781  1.0
  Na  Na6  1  0.403  0.291  0.641  1.0
  Na  Na7  1  0.903  0.209  0.859  1.0
  Na  Na8  1  0.597  0.709  0.359  1.0
  Na  Na9  1  0.097  0.791  0.141  1.0
  Na  Na10  1  0.015  0.258  0.281  1.0
  Na  Na11  1  0.515  0.242  0.219  1.0
  Fe  Fe12  1  0.164  0.324  0.758  1.0
  Fe  Fe13  1  0.664  0.176  0.742  1.0
  Fe  Fe14  1  0.836  0.676  0.242  1.0
  Fe  Fe15  1  0.336  0.824  0.258  1.0
  O  O16  1  0.228  0.576  0.452  1.0
  O  O17  1  0.728  0.924  0.048  1.0
  O  O18  1  0.772  0.424  0.548  1.0
  O  O19  1  0.272  0.076  0.952  1.0
  O  O20  1  0.873  0.503  0.046  1.0
  O  O21  1  0.373  0.997  0.454  1.0
  O  O22  1  0.062  0.120  0.700  1.0
  O  O23  1  0.562  0.380  0.800  1.0
  O  O24  1  0.938  0.880  0.300  1.0
  O  O25  1  0.438  0.620  0.200  1.0
  O  O26  1  0.127  0.497  0.954  1.0
  O  O27  1  0.627  0.003  0.546  1.0
[/CIF]
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The compound described by Na3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Na(2)O4 trigonal pyramids. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Na(2)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 36°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Na3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.527
_cell_length_b   5.723
_cell_length_c   5.778
_cell_angle_alpha   65.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.904
_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  0.222  0.857  0.696  1.0
  Na  Na1  1  0.722  0.643  0.804  1.0
  Na  Na2  1  0.778  0.143  0.304  1.0
  Na  Na3  1  0.278  0.357  0.196  1.0
  Na  Na4  1  0.985  0.742  0.719  1.0
  Na  Na5  1  0.485  0.758  0.781  1.0
  Na  Na6  1  0.403  0.291  0.641  1.0
  Na  Na7  1  0.903  0.209  0.859  1.0
  Na  Na8  1  0.597  0.709  0.359  1.0
  Na  Na9  1  0.097  0.791  0.141  1.0
  Na  Na10  1  0.015  0.258  0.281  1.0
  Na  Na11  1  0.515  0.242  0.219  1.0
  Fe  Fe12  1  0.164  0.324  0.758  1.0
  Fe  Fe13  1  0.664  0.176  0.742  1.0
  Fe  Fe14  1  0.836  0.676  0.242  1.0
  Fe  Fe15  1  0.336  0.824  0.258  1.0
  O  O16  1  0.228  0.576  0.452  1.0
  O  O17  1  0.728  0.924  0.048  1.0
  O  O18  1  0.772  0.424  0.548  1.0
  O  O19  1  0.272  0.076  0.952  1.0
  O  O20  1  0.873  0.503  0.046  1.0
  O  O21  1  0.373  0.997  0.454  1.0
  O  O22  1  0.062  0.120  0.700  1.0
  O  O23  1  0.562  0.380  0.800  1.0
  O  O24  1  0.938  0.880  0.300  1.0
  O  O25  1  0.438  0.620  0.200  1.0
  O  O26  1  0.127  0.497  0.954  1.0
  O  O27  1  0.627  0.003  0.546  1.0
[/CIF]
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