The compound described by NaSO3F crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O3F tetrahedra and faces with two equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent S(1)O3F tetrahedra and faces with two equivalent Na(1)O6 octahedra. S(1) is bonded to three equivalent O(1) and one F(1) atom to form SO3F tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with three equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. F(1) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF file [CIF]
data_NaSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.568
_cell_length_b   5.568
_cell_length_c   6.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.399
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.290  1.0
  S  S3  1  0.667  0.333  0.710  1.0
  O  O4  1  0.186  0.814  0.244  1.0
  O  O5  1  0.186  0.372  0.244  1.0
  O  O6  1  0.628  0.814  0.244  1.0
  O  O7  1  0.814  0.186  0.756  1.0
  O  O8  1  0.814  0.628  0.756  1.0
  O  O9  1  0.372  0.186  0.756  1.0
  F  F10  1  0.333  0.667  0.529  1.0
  F  F11  1  0.667  0.333  0.471  1.0
[/CIF]
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The compound described by NaSO3F crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O3F tetrahedra and faces with two equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent S(1)O3F tetrahedra and faces with two equivalent Na(1)O6 octahedra. S(1) is bonded to three equivalent O(1) and one F(1) atom to form SO3F tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with three equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. F(1) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF file [CIF]
data_NaSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.568
_cell_length_b   5.568
_cell_length_c   6.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.399
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.290  1.0
  S  S3  1  0.667  0.333  0.710  1.0
  O  O4  1  0.186  0.814  0.244  1.0
  O  O5  1  0.186  0.372  0.244  1.0
  O  O6  1  0.628  0.814  0.244  1.0
  O  O7  1  0.814  0.186  0.756  1.0
  O  O8  1  0.814  0.628  0.756  1.0
  O  O9  1  0.372  0.186  0.756  1.0
  F  F10  1  0.333  0.667  0.529  1.0
  F  F11  1  0.667  0.333  0.471  1.0
[/CIF]
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