The crystal structure described by Rb2KMoO3F3 crystallizes in the tetragonal P4_2nm space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and four equivalent F(2) atoms. K(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Mo(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1), one K(1), and one Mo(1) atom to form distorted corner-sharing FKRb4Mo octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   9.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.534
_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  0.500  0.993  1.0
  K  K1  1  0.000  0.000  0.493  1.0
  Rb  Rb2  1  0.000  0.500  0.239  1.0
  Rb  Rb3  1  0.500  0.000  0.239  1.0
  Rb  Rb4  1  0.500  0.000  0.739  1.0
  Rb  Rb5  1  0.000  0.500  0.739  1.0
  Mo  Mo6  1  0.000  0.000  0.980  1.0
  Mo  Mo7  1  0.500  0.500  0.480  1.0
  O  O8  1  0.698  0.698  0.522  1.0
  O  O9  1  0.000  0.000  0.787  1.0
  O  O10  1  0.198  0.802  0.022  1.0
  O  O11  1  0.500  0.500  0.287  1.0
  O  O12  1  0.802  0.198  0.022  1.0
  O  O13  1  0.302  0.302  0.522  1.0
  F  F14  1  0.000  0.000  0.221  1.0
  F  F15  1  0.224  0.224  0.999  1.0
  F  F16  1  0.276  0.724  0.499  1.0
  F  F17  1  0.500  0.500  0.721  1.0
  F  F18  1  0.724  0.276  0.499  1.0
  F  F19  1  0.776  0.776  0.999  1.0
[/CIF]
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The crystal structure described by Rb2KMoO3F3 crystallizes in the tetragonal P4_2nm space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and four equivalent F(2) atoms. K(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Mo(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1), one K(1), and one Mo(1) atom to form distorted corner-sharing FKRb4Mo octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   9.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.534
_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  0.500  0.993  1.0
  K  K1  1  0.000  0.000  0.493  1.0
  Rb  Rb2  1  0.000  0.500  0.239  1.0
  Rb  Rb3  1  0.500  0.000  0.239  1.0
  Rb  Rb4  1  0.500  0.000  0.739  1.0
  Rb  Rb5  1  0.000  0.500  0.739  1.0
  Mo  Mo6  1  0.000  0.000  0.980  1.0
  Mo  Mo7  1  0.500  0.500  0.480  1.0
  O  O8  1  0.698  0.698  0.522  1.0
  O  O9  1  0.000  0.000  0.787  1.0
  O  O10  1  0.198  0.802  0.022  1.0
  O  O11  1  0.500  0.500  0.287  1.0
  O  O12  1  0.802  0.198  0.022  1.0
  O  O13  1  0.302  0.302  0.522  1.0
  F  F14  1  0.000  0.000  0.221  1.0
  F  F15  1  0.224  0.224  0.999  1.0
  F  F16  1  0.276  0.724  0.499  1.0
  F  F17  1  0.500  0.500  0.721  1.0
  F  F18  1  0.724  0.276  0.499  1.0
  F  F19  1  0.776  0.776  0.999  1.0
[/CIF]
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