The material described by Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) 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 two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.636
_cell_length_c   6.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.772
_symmetry_Int_Tables_number   1
_cell_volume   172.615
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.750  0.000  0.873  1.0
  Fe  Fe1  1  0.250  0.000  0.127  1.0
  Na  Na2  1  0.750  1.000  0.381  1.0
  Na  Na3  1  0.250  1.000  0.619  1.0
  Na  Na4  1  0.750  0.500  0.115  1.0
  Na  Na5  1  0.250  0.500  0.885  1.0
  Na  Na6  1  0.750  0.500  0.625  1.0
  Na  Na7  1  0.250  0.500  0.375  1.0
  O  O8  1  0.950  0.216  0.679  1.0
  O  O9  1  0.450  0.216  0.321  1.0
  O  O10  1  0.550  0.784  0.679  1.0
  O  O11  1  0.050  0.784  0.321  1.0
  O  O12  1  0.507  0.188  0.903  1.0
  O  O13  1  0.007  0.188  0.097  1.0
  O  O14  1  0.493  0.812  0.097  1.0
  O  O15  1  0.993  0.812  0.903  1.0
[/CIF]
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The material described by Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) 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 two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.636
_cell_length_c   6.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.772
_symmetry_Int_Tables_number   1
_cell_volume   172.615
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.750  0.000  0.873  1.0
  Fe  Fe1  1  0.250  0.000  0.127  1.0
  Na  Na2  1  0.750  1.000  0.381  1.0
  Na  Na3  1  0.250  1.000  0.619  1.0
  Na  Na4  1  0.750  0.500  0.115  1.0
  Na  Na5  1  0.250  0.500  0.885  1.0
  Na  Na6  1  0.750  0.500  0.625  1.0
  Na  Na7  1  0.250  0.500  0.375  1.0
  O  O8  1  0.950  0.216  0.679  1.0
  O  O9  1  0.450  0.216  0.321  1.0
  O  O10  1  0.550  0.784  0.679  1.0
  O  O11  1  0.050  0.784  0.321  1.0
  O  O12  1  0.507  0.188  0.903  1.0
  O  O13  1  0.007  0.188  0.097  1.0
  O  O14  1  0.493  0.812  0.097  1.0
  O  O15  1  0.993  0.812  0.903  1.0
[/CIF]
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