The compound described by K2NaMoO3F3 crystallizes in the tetragonal P4_2nm space group. K(1) is bonded to two equivalent O(1), four equivalent O(2), two equivalent F(2), and four equivalent F(1) atoms to form KO6F6 cuboctahedra that share corners with twelve equivalent K(1)O6F6 cuboctahedra, faces with six equivalent K(1)O6F6 cuboctahedra, faces with four equivalent Na(1)O3F3 octahedra, and faces with four equivalent Mo(1)O3F3 octahedra. Na(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form NaO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra and faces with eight equivalent K(1)O6F6 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Mo(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form MoO3F3 octahedra that share corners with six equivalent Na(1)O3F3 octahedra and faces with eight equivalent K(1)O6F6 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Mo(1) atom to form distorted corner-sharing FK4NaMo octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   8.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.943
_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  0.500  0.000  0.758  1.0
  K  K1  1  0.000  0.500  0.258  1.0
  K  K2  1  0.500  0.000  0.258  1.0
  K  K3  1  0.000  0.500  0.758  1.0
  Na  Na4  1  0.500  0.500  0.505  1.0
  Na  Na5  1  0.000  0.000  0.005  1.0
  Mo  Mo6  1  0.500  0.500  0.023  1.0
  Mo  Mo7  1  0.000  0.000  0.523  1.0
  O  O8  1  0.500  0.500  0.228  1.0
  O  O9  1  0.712  0.288  0.981  1.0
  O  O10  1  0.212  0.212  0.481  1.0
  O  O11  1  0.000  0.000  0.728  1.0
  O  O12  1  0.788  0.788  0.481  1.0
  O  O13  1  0.288  0.712  0.981  1.0
  F  F14  1  0.236  0.764  0.503  1.0
  F  F15  1  0.500  0.500  0.766  1.0
  F  F16  1  0.264  0.264  0.003  1.0
  F  F17  1  0.000  0.000  0.266  1.0
  F  F18  1  0.736  0.736  0.003  1.0
  F  F19  1  0.764  0.236  0.503  1.0
[/CIF]
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The compound described by K2NaMoO3F3 crystallizes in the tetragonal P4_2nm space group. K(1) is bonded to two equivalent O(1), four equivalent O(2), two equivalent F(2), and four equivalent F(1) atoms to form KO6F6 cuboctahedra that share corners with twelve equivalent K(1)O6F6 cuboctahedra, faces with six equivalent K(1)O6F6 cuboctahedra, faces with four equivalent Na(1)O3F3 octahedra, and faces with four equivalent Mo(1)O3F3 octahedra. Na(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form NaO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra and faces with eight equivalent K(1)O6F6 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Mo(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form MoO3F3 octahedra that share corners with six equivalent Na(1)O3F3 octahedra and faces with eight equivalent K(1)O6F6 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Mo(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Mo(1) atom to form distorted corner-sharing FK4NaMo octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   8.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.943
_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  0.500  0.000  0.758  1.0
  K  K1  1  0.000  0.500  0.258  1.0
  K  K2  1  0.500  0.000  0.258  1.0
  K  K3  1  0.000  0.500  0.758  1.0
  Na  Na4  1  0.500  0.500  0.505  1.0
  Na  Na5  1  0.000  0.000  0.005  1.0
  Mo  Mo6  1  0.500  0.500  0.023  1.0
  Mo  Mo7  1  0.000  0.000  0.523  1.0
  O  O8  1  0.500  0.500  0.228  1.0
  O  O9  1  0.712  0.288  0.981  1.0
  O  O10  1  0.212  0.212  0.481  1.0
  O  O11  1  0.000  0.000  0.728  1.0
  O  O12  1  0.788  0.788  0.481  1.0
  O  O13  1  0.288  0.712  0.981  1.0
  F  F14  1  0.236  0.764  0.503  1.0
  F  F15  1  0.500  0.500  0.766  1.0
  F  F16  1  0.264  0.264  0.003  1.0
  F  F17  1  0.000  0.000  0.266  1.0
  F  F18  1  0.736  0.736  0.003  1.0
  F  F19  1  0.764  0.236  0.503  1.0
[/CIF]
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