The material structure described by K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one F(1) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent P(1)O3F tetrahedra. P(1) is bonded to three equivalent O(1) and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. O(1) is bonded in a 1-coordinate geometry to one K(2), one Na(1), and one P(1) atom. F(1) is bonded in a distorted linear geometry to one K(1) and one P(1) atom. is represented by the CIF card [CIF]
data_K3NaP2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   5.841
_cell_length_c   7.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   221.790
_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
  K  K0  1  0.333  0.667  0.828  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  K  K2  1  0.667  0.333  0.172  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.667  0.333  0.747  1.0
  P  P5  1  0.333  0.667  0.253  1.0
  O  O6  1  0.813  0.626  0.795  1.0
  O  O7  1  0.813  0.187  0.795  1.0
  O  O8  1  0.187  0.813  0.205  1.0
  O  O9  1  0.187  0.374  0.205  1.0
  O  O10  1  0.626  0.813  0.205  1.0
  O  O11  1  0.374  0.187  0.795  1.0
  F  F12  1  0.667  0.333  0.526  1.0
  F  F13  1  0.333  0.667  0.474  1.0
[/CIF]
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The material structure described by K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one F(1) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent P(1)O3F tetrahedra. P(1) is bonded to three equivalent O(1) and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. O(1) is bonded in a 1-coordinate geometry to one K(2), one Na(1), and one P(1) atom. F(1) is bonded in a distorted linear geometry to one K(1) and one P(1) atom. is represented by the CIF card [CIF]
data_K3NaP2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   5.841
_cell_length_c   7.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   221.790
_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
  K  K0  1  0.333  0.667  0.828  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  K  K2  1  0.667  0.333  0.172  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.667  0.333  0.747  1.0
  P  P5  1  0.333  0.667  0.253  1.0
  O  O6  1  0.813  0.626  0.795  1.0
  O  O7  1  0.813  0.187  0.795  1.0
  O  O8  1  0.187  0.813  0.205  1.0
  O  O9  1  0.187  0.374  0.205  1.0
  O  O10  1  0.626  0.813  0.205  1.0
  O  O11  1  0.374  0.187  0.795  1.0
  F  F12  1  0.667  0.333  0.526  1.0
  F  F13  1  0.333  0.667  0.474  1.0
[/CIF]
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