The compound described by Na6FeO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with four equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. Fe(1) is bonded to four equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(2)O4 tetrahedra. O(1) is bonded to two equivalent Na(1), four equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa6Fe pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na6FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   7.594
_cell_length_c   7.594
_cell_angle_alpha   89.997
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   312.201
_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  0.250  0.750  0.250  1.0
  Fe  Fe1  1  0.750  0.250  0.750  1.0
  Na  Na2  1  0.654  0.750  0.750  1.0
  Na  Na3  1  0.154  0.750  0.750  1.0
  Na  Na4  1  0.346  0.250  0.250  1.0
  Na  Na5  1  0.846  0.250  0.250  1.0
  Na  Na6  1  0.750  0.960  0.460  1.0
  Na  Na7  1  0.750  0.960  0.040  1.0
  Na  Na8  1  0.750  0.540  0.460  1.0
  Na  Na9  1  0.750  0.540  0.040  1.0
  Na  Na10  1  0.250  0.460  0.960  1.0
  Na  Na11  1  0.250  0.460  0.540  1.0
  Na  Na12  1  0.250  0.040  0.960  1.0
  Na  Na13  1  0.250  0.040  0.540  1.0
  O  O14  1  0.921  0.001  0.750  1.0
  O  O15  1  0.421  0.750  0.001  1.0
  O  O16  1  0.421  0.750  0.499  1.0
  O  O17  1  0.921  0.499  0.750  1.0
  O  O18  1  0.078  0.501  0.250  1.0
  O  O19  1  0.579  0.250  0.999  1.0
  O  O20  1  0.579  0.250  0.501  1.0
  O  O21  1  0.079  0.999  0.250  1.0
[/CIF]
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The compound described by Na6FeO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with four equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. Fe(1) is bonded to four equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(2)O4 tetrahedra. O(1) is bonded to two equivalent Na(1), four equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing ONa6Fe pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na6FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   7.594
_cell_length_c   7.594
_cell_angle_alpha   89.997
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   312.201
_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  0.250  0.750  0.250  1.0
  Fe  Fe1  1  0.750  0.250  0.750  1.0
  Na  Na2  1  0.654  0.750  0.750  1.0
  Na  Na3  1  0.154  0.750  0.750  1.0
  Na  Na4  1  0.346  0.250  0.250  1.0
  Na  Na5  1  0.846  0.250  0.250  1.0
  Na  Na6  1  0.750  0.960  0.460  1.0
  Na  Na7  1  0.750  0.960  0.040  1.0
  Na  Na8  1  0.750  0.540  0.460  1.0
  Na  Na9  1  0.750  0.540  0.040  1.0
  Na  Na10  1  0.250  0.460  0.960  1.0
  Na  Na11  1  0.250  0.460  0.540  1.0
  Na  Na12  1  0.250  0.040  0.960  1.0
  Na  Na13  1  0.250  0.040  0.540  1.0
  O  O14  1  0.921  0.001  0.750  1.0
  O  O15  1  0.421  0.750  0.001  1.0
  O  O16  1  0.421  0.750  0.499  1.0
  O  O17  1  0.921  0.499  0.750  1.0
  O  O18  1  0.078  0.501  0.250  1.0
  O  O19  1  0.579  0.250  0.999  1.0
  O  O20  1  0.579  0.250  0.501  1.0
  O  O21  1  0.079  0.999  0.250  1.0
[/CIF]
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