The material described by KNaMo(OF2)2 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent F(1) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Mo(1)O2F4 octahedra. Na(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form NaO2F4 octahedra that share corners with six equivalent Mo(1)O2F4 octahedra and faces with four equivalent K(1)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. Mo(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form MoO2F4 octahedra that share corners with six equivalent Na(1)O2F4 octahedra and faces with four equivalent K(1)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Na(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_KNaMo(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   8.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.551
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.227  1.0
  Na  Na3  1  0.000  0.500  0.773  1.0
  Mo  Mo4  1  0.000  0.500  0.254  1.0
  Mo  Mo5  1  0.500  0.000  0.746  1.0
  O  O6  1  0.000  0.500  0.044  1.0
  O  O7  1  0.000  0.500  0.473  1.0
  O  O8  1  0.500  0.000  0.527  1.0
  O  O9  1  0.500  0.000  0.956  1.0
  F  F10  1  0.770  0.270  0.262  1.0
  F  F11  1  0.230  0.270  0.262  1.0
  F  F12  1  0.770  0.730  0.262  1.0
  F  F13  1  0.230  0.730  0.262  1.0
  F  F14  1  0.270  0.770  0.738  1.0
  F  F15  1  0.730  0.770  0.738  1.0
  F  F16  1  0.270  0.230  0.738  1.0
  F  F17  1  0.730  0.230  0.738  1.0
[/CIF]
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The material described by KNaMo(OF2)2 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent F(1) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Mo(1)O2F4 octahedra. Na(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form NaO2F4 octahedra that share corners with six equivalent Mo(1)O2F4 octahedra and faces with four equivalent K(1)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. Mo(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form MoO2F4 octahedra that share corners with six equivalent Na(1)O2F4 octahedra and faces with four equivalent K(1)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Na(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_KNaMo(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   8.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.551
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.227  1.0
  Na  Na3  1  0.000  0.500  0.773  1.0
  Mo  Mo4  1  0.000  0.500  0.254  1.0
  Mo  Mo5  1  0.500  0.000  0.746  1.0
  O  O6  1  0.000  0.500  0.044  1.0
  O  O7  1  0.000  0.500  0.473  1.0
  O  O8  1  0.500  0.000  0.527  1.0
  O  O9  1  0.500  0.000  0.956  1.0
  F  F10  1  0.770  0.270  0.262  1.0
  F  F11  1  0.230  0.270  0.262  1.0
  F  F12  1  0.770  0.730  0.262  1.0
  F  F13  1  0.230  0.730  0.262  1.0
  F  F14  1  0.270  0.770  0.738  1.0
  F  F15  1  0.730  0.770  0.738  1.0
  F  F16  1  0.270  0.230  0.738  1.0
  F  F17  1  0.730  0.230  0.738  1.0
[/CIF]
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