The crystal structure described by NaFe(SO4)2 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 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 36-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   4.854
_cell_length_c   7.252
_cell_angle_alpha   88.740
_cell_angle_beta   88.826
_cell_angle_gamma   65.234
_symmetry_Int_Tables_number   1
_cell_volume   155.084
_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  1.000  0.000  1.000  1.0
  Na  Na1  1  0.000  1.000  0.500  1.0
  O  O2  1  0.236  0.238  0.936  1.0
  O  O3  1  0.764  0.762  0.064  1.0
  O  O4  1  0.283  0.287  0.598  1.0
  O  O5  1  0.717  0.713  0.402  1.0
  O  O6  1  0.231  0.699  0.798  1.0
  O  O7  1  0.697  0.233  0.797  1.0
  O  O8  1  0.303  0.767  0.203  1.0
  O  O9  1  0.769  0.301  0.202  1.0
  S  S10  1  0.357  0.359  0.778  1.0
  S  S11  1  0.643  0.641  0.222  1.0
[/CIF]
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The crystal structure described by NaFe(SO4)2 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 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 36-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   4.854
_cell_length_c   7.252
_cell_angle_alpha   88.740
_cell_angle_beta   88.826
_cell_angle_gamma   65.234
_symmetry_Int_Tables_number   1
_cell_volume   155.084
_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  1.000  0.000  1.000  1.0
  Na  Na1  1  0.000  1.000  0.500  1.0
  O  O2  1  0.236  0.238  0.936  1.0
  O  O3  1  0.764  0.762  0.064  1.0
  O  O4  1  0.283  0.287  0.598  1.0
  O  O5  1  0.717  0.713  0.402  1.0
  O  O6  1  0.231  0.699  0.798  1.0
  O  O7  1  0.697  0.233  0.797  1.0
  O  O8  1  0.303  0.767  0.203  1.0
  O  O9  1  0.769  0.301  0.202  1.0
  S  S10  1  0.357  0.359  0.778  1.0
  S  S11  1  0.643  0.641  0.222  1.0
[/CIF]
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