The material described by NaI(OF)2 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form edge-sharing NaO2F4 octahedra. O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one I(1) atom. I(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent F(1) atoms. F(1) is bonded in a trigonal planar geometry to two equivalent Na(1) and one I(1) atom. is represented by the CIF card [CIF]
data_NaI(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   5.198
_cell_length_c   7.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.015
_symmetry_Int_Tables_number   1
_cell_volume   198.428
_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  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  I  I2  1  0.460  0.540  0.750  1.0
  I  I3  1  0.540  0.460  0.250  1.0
  O  O4  1  0.311  0.689  0.942  1.0
  O  O5  1  0.311  0.689  0.558  1.0
  O  O6  1  0.689  0.311  0.058  1.0
  O  O7  1  0.689  0.311  0.442  1.0
  F  F8  1  0.823  0.756  0.250  1.0
  F  F9  1  0.244  0.177  0.250  1.0
  F  F10  1  0.756  0.823  0.750  1.0
  F  F11  1  0.177  0.244  0.750  1.0
[/CIF]
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The material described by NaI(OF)2 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form edge-sharing NaO2F4 octahedra. O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one I(1) atom. I(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent F(1) atoms. F(1) is bonded in a trigonal planar geometry to two equivalent Na(1) and one I(1) atom. is represented by the CIF card [CIF]
data_NaI(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   5.198
_cell_length_c   7.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.015
_symmetry_Int_Tables_number   1
_cell_volume   198.428
_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  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  I  I2  1  0.460  0.540  0.750  1.0
  I  I3  1  0.540  0.460  0.250  1.0
  O  O4  1  0.311  0.689  0.942  1.0
  O  O5  1  0.311  0.689  0.558  1.0
  O  O6  1  0.689  0.311  0.058  1.0
  O  O7  1  0.689  0.311  0.442  1.0
  F  F8  1  0.823  0.756  0.250  1.0
  F  F9  1  0.244  0.177  0.250  1.0
  F  F10  1  0.756  0.823  0.750  1.0
  F  F11  1  0.177  0.244  0.750  1.0
[/CIF]
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