The structure described by NaZnSO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form ZnO4F2 octahedra that share corners with two equivalent Zn(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Zn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Zn(1), and one S(1) atom. F(1) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_NaZnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.524
_cell_length_b   5.524
_cell_length_c   7.246
_cell_angle_alpha   104.425
_cell_angle_beta   104.425
_cell_angle_gamma   103.659
_symmetry_Int_Tables_number   1
_cell_volume   196.607
_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  0.337  0.663  0.250  1.0
  Na  Na1  1  0.663  0.337  0.750  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.680  0.320  0.250  1.0
  S  S5  1  0.320  0.680  0.750  1.0
  O  O6  1  0.678  0.121  0.358  1.0
  O  O7  1  0.879  0.322  0.142  1.0
  O  O8  1  0.322  0.879  0.642  1.0
  O  O9  1  0.121  0.678  0.858  1.0
  O  O10  1  0.742  0.587  0.399  1.0
  O  O11  1  0.413  0.258  0.101  1.0
  O  O12  1  0.258  0.413  0.601  1.0
  O  O13  1  0.587  0.742  0.899  1.0
  F  F14  1  0.086  0.914  0.250  1.0
  F  F15  1  0.914  0.086  0.750  1.0
[/CIF]
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The structure described by NaZnSO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form ZnO4F2 octahedra that share corners with two equivalent Zn(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Zn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Zn(1), and one S(1) atom. F(1) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_NaZnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.524
_cell_length_b   5.524
_cell_length_c   7.246
_cell_angle_alpha   104.425
_cell_angle_beta   104.425
_cell_angle_gamma   103.659
_symmetry_Int_Tables_number   1
_cell_volume   196.607
_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  0.337  0.663  0.250  1.0
  Na  Na1  1  0.663  0.337  0.750  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.680  0.320  0.250  1.0
  S  S5  1  0.320  0.680  0.750  1.0
  O  O6  1  0.678  0.121  0.358  1.0
  O  O7  1  0.879  0.322  0.142  1.0
  O  O8  1  0.322  0.879  0.642  1.0
  O  O9  1  0.121  0.678  0.858  1.0
  O  O10  1  0.742  0.587  0.399  1.0
  O  O11  1  0.413  0.258  0.101  1.0
  O  O12  1  0.258  0.413  0.601  1.0
  O  O13  1  0.587  0.742  0.899  1.0
  F  F14  1  0.086  0.914  0.250  1.0
  F  F15  1  0.914  0.086  0.750  1.0
[/CIF]
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