The structure described by NaFe(SeO4)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. Se(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Na(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Fe(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_NaFe(SeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.025
_cell_length_b   5.025
_cell_length_c   7.319
_cell_angle_alpha   88.465
_cell_angle_beta   88.466
_cell_angle_gamma   66.689
_symmetry_Int_Tables_number   1
_cell_volume   169.608
_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
  Fe  Fe0  1  0.000  0.000  1.000  1.0
  Na  Na1  1  1.000  0.000  0.500  1.0
  O  O2  1  0.716  0.716  0.424  1.0
  O  O3  1  0.284  0.284  0.576  1.0
  O  O4  1  0.235  0.235  0.959  1.0
  O  O5  1  0.765  0.765  0.041  1.0
  O  O6  1  0.728  0.233  0.795  1.0
  O  O7  1  0.272  0.767  0.205  1.0
  O  O8  1  0.233  0.728  0.795  1.0
  O  O9  1  0.767  0.272  0.205  1.0
  Se  Se10  1  0.638  0.638  0.223  1.0
  Se  Se11  1  0.362  0.362  0.777  1.0
[/CIF]
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The structure described by NaFe(SeO4)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. Se(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Na(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Fe(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_NaFe(SeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.025
_cell_length_b   5.025
_cell_length_c   7.319
_cell_angle_alpha   88.465
_cell_angle_beta   88.466
_cell_angle_gamma   66.689
_symmetry_Int_Tables_number   1
_cell_volume   169.608
_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
  Fe  Fe0  1  0.000  0.000  1.000  1.0
  Na  Na1  1  1.000  0.000  0.500  1.0
  O  O2  1  0.716  0.716  0.424  1.0
  O  O3  1  0.284  0.284  0.576  1.0
  O  O4  1  0.235  0.235  0.959  1.0
  O  O5  1  0.765  0.765  0.041  1.0
  O  O6  1  0.728  0.233  0.795  1.0
  O  O7  1  0.272  0.767  0.205  1.0
  O  O8  1  0.233  0.728  0.795  1.0
  O  O9  1  0.767  0.272  0.205  1.0
  Se  Se10  1  0.638  0.638  0.223  1.0
  Se  Se11  1  0.362  0.362  0.777  1.0
[/CIF]
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