The material described by Rb2KMoO3F3 crystallizes in the orthorhombic Fmm2 space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. K(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Mo(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. 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 2-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 6-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 in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second F site, F(2) 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°. is represented by the CIF file [CIF]
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.435
_cell_length_c   6.393
_cell_angle_alpha   61.097
_cell_angle_beta   59.773
_cell_angle_gamma   59.130
_symmetry_Int_Tables_number   1
_cell_volume   189.532
_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  0.504  0.504  0.496  1.0
  Rb  Rb1  1  0.760  0.760  0.740  1.0
  Rb  Rb2  1  0.260  0.260  0.240  1.0
  Mo  Mo3  1  0.019  0.019  0.981  1.0
  O  O4  1  0.181  0.778  0.819  1.0
  O  O5  1  0.211  0.211  0.789  1.0
  O  O6  1  0.778  0.181  0.222  1.0
  F  F7  1  0.226  0.783  0.217  1.0
  F  F8  1  0.778  0.778  0.222  1.0
  F  F9  1  0.783  0.226  0.774  1.0
[/CIF]
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The material described by Rb2KMoO3F3 crystallizes in the orthorhombic Fmm2 space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. K(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Mo(1) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. 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 2-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 6-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 in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second F site, F(2) 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°. is represented by the CIF file [CIF]
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.435
_cell_length_c   6.393
_cell_angle_alpha   61.097
_cell_angle_beta   59.773
_cell_angle_gamma   59.130
_symmetry_Int_Tables_number   1
_cell_volume   189.532
_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  0.504  0.504  0.496  1.0
  Rb  Rb1  1  0.760  0.760  0.740  1.0
  Rb  Rb2  1  0.260  0.260  0.240  1.0
  Mo  Mo3  1  0.019  0.019  0.981  1.0
  O  O4  1  0.181  0.778  0.819  1.0
  O  O5  1  0.211  0.211  0.789  1.0
  O  O6  1  0.778  0.181  0.222  1.0
  F  F7  1  0.226  0.783  0.217  1.0
  F  F8  1  0.778  0.778  0.222  1.0
  F  F9  1  0.783  0.226  0.774  1.0
[/CIF]
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