The structure described by NaPOF6 crystallizes in the orthorhombic Imma space group. Na(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form NaO2F4 octahedra that share corners with two equivalent Na(1)O2F4 octahedra and corners with four equivalent P(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. P(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form PF6 octahedra that share corners with four equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. O(1) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Na(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaPOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.470
_cell_length_c   7.470
_cell_angle_alpha   133.021
_cell_angle_beta   107.880
_cell_angle_gamma   90.613
_symmetry_Int_Tables_number   1
_cell_volume   275.128
_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  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.250  0.725  0.475  1.0
  O  O5  1  0.750  0.275  0.525  1.0
  F  F6  1  0.008  0.736  0.728  1.0
  F  F7  1  0.992  0.264  0.272  1.0
  F  F8  1  0.508  0.780  0.272  1.0
  F  F9  1  0.492  0.220  0.728  1.0
  F  F10  1  0.978  0.121  0.878  1.0
  F  F11  1  0.757  0.879  0.857  1.0
  F  F12  1  0.478  0.600  0.857  1.0
  F  F13  1  0.257  0.400  0.878  1.0
  F  F14  1  0.022  0.879  0.122  1.0
  F  F15  1  0.243  0.121  0.143  1.0
  F  F16  1  0.522  0.400  0.143  1.0
  F  F17  1  0.743  0.600  0.122  1.0
[/CIF]
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The structure described by NaPOF6 crystallizes in the orthorhombic Imma space group. Na(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form NaO2F4 octahedra that share corners with two equivalent Na(1)O2F4 octahedra and corners with four equivalent P(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. P(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form PF6 octahedra that share corners with four equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. O(1) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Na(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaPOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.470
_cell_length_c   7.470
_cell_angle_alpha   133.021
_cell_angle_beta   107.880
_cell_angle_gamma   90.613
_symmetry_Int_Tables_number   1
_cell_volume   275.128
_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  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.250  0.725  0.475  1.0
  O  O5  1  0.750  0.275  0.525  1.0
  F  F6  1  0.008  0.736  0.728  1.0
  F  F7  1  0.992  0.264  0.272  1.0
  F  F8  1  0.508  0.780  0.272  1.0
  F  F9  1  0.492  0.220  0.728  1.0
  F  F10  1  0.978  0.121  0.878  1.0
  F  F11  1  0.757  0.879  0.857  1.0
  F  F12  1  0.478  0.600  0.857  1.0
  F  F13  1  0.257  0.400  0.878  1.0
  F  F14  1  0.022  0.879  0.122  1.0
  F  F15  1  0.243  0.121  0.143  1.0
  F  F16  1  0.522  0.400  0.143  1.0
  F  F17  1  0.743  0.600  0.122  1.0
[/CIF]
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