The crystal structure described by Na3TiFe3O8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. 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(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Fe site, Fe(2) 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, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), one Fe(2), and two equivalent Fe(1) atoms to form ONa3Fe3 octahedra that share corners with two equivalent O(1)Na3Fe3 octahedra, corners with four equivalent O(3)Na2TiFe2 square pyramids, edges with two equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(3)Na2TiFe2 square pyramids, and edges with eight equivalent O(2)Na2TiFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Ti(1), one Fe(1), and one Fe(2) atom to form ONa2TiFe2 square pyramids that share corners with two equivalent O(3)Na2TiFe2 square pyramids, corners with seven equivalent O(2)Na2TiFe2 square pyramids, edges with four equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(2)Na2TiFe2 square pyramids, and edges with two equivalent O(3)Na2TiFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Fe(1) atoms to form ONa2TiFe2 square pyramids that share corners with four equivalent O(1)Na3Fe3 octahedra,  a cornercorner with one O(3)Na2TiFe2 square pyramid, corners with four equivalent O(2)Na2TiFe2 square pyramids, edges with two equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(3)Na2TiFe2 square pyramids, and edges with four equivalent O(2)Na2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. is represented by the CIF file [CIF]
data_Na3TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   6.039
_cell_length_c   5.800
_cell_angle_alpha   90.000
_cell_angle_beta   72.052
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.712
_cell_formula_units_Z   1
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  0.000  0.760  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.240  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.251  0.500  1.0
  Fe  Fe5  1  0.500  0.749  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.268  0.500  0.701  1.0
  O  O8  1  0.775  0.246  0.692  1.0
  O  O9  1  0.256  0.000  0.689  1.0
  O  O10  1  0.775  0.754  0.692  1.0
  O  O11  1  0.744  0.000  0.311  1.0
  O  O12  1  0.225  0.754  0.308  1.0
  O  O13  1  0.732  0.500  0.299  1.0
  O  O14  1  0.225  0.246  0.308  1.0
[/CIF]
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The crystal structure described by Na3TiFe3O8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. 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(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Fe site, Fe(2) 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, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), one Fe(2), and two equivalent Fe(1) atoms to form ONa3Fe3 octahedra that share corners with two equivalent O(1)Na3Fe3 octahedra, corners with four equivalent O(3)Na2TiFe2 square pyramids, edges with two equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(3)Na2TiFe2 square pyramids, and edges with eight equivalent O(2)Na2TiFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Ti(1), one Fe(1), and one Fe(2) atom to form ONa2TiFe2 square pyramids that share corners with two equivalent O(3)Na2TiFe2 square pyramids, corners with seven equivalent O(2)Na2TiFe2 square pyramids, edges with four equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(2)Na2TiFe2 square pyramids, and edges with two equivalent O(3)Na2TiFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Fe(1) atoms to form ONa2TiFe2 square pyramids that share corners with four equivalent O(1)Na3Fe3 octahedra,  a cornercorner with one O(3)Na2TiFe2 square pyramid, corners with four equivalent O(2)Na2TiFe2 square pyramids, edges with two equivalent O(1)Na3Fe3 octahedra, edges with two equivalent O(3)Na2TiFe2 square pyramids, and edges with four equivalent O(2)Na2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. is represented by the CIF file [CIF]
data_Na3TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   6.039
_cell_length_c   5.800
_cell_angle_alpha   90.000
_cell_angle_beta   72.052
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.712
_cell_formula_units_Z   1
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  0.000  0.760  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.240  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.251  0.500  1.0
  Fe  Fe5  1  0.500  0.749  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.268  0.500  0.701  1.0
  O  O8  1  0.775  0.246  0.692  1.0
  O  O9  1  0.256  0.000  0.689  1.0
  O  O10  1  0.775  0.754  0.692  1.0
  O  O11  1  0.744  0.000  0.311  1.0
  O  O12  1  0.225  0.754  0.308  1.0
  O  O13  1  0.732  0.500  0.299  1.0
  O  O14  1  0.225  0.246  0.308  1.0
[/CIF]
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