The crystal structure described by K3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F6 octahedra, and faces with four equivalent Ru(1)F6 octahedra. In the second K site, K(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form KF6 octahedra that share corners with six equivalent Ru(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ru(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form RuF6 octahedra that share corners with six equivalent K(2)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one K(2), four equivalent K(1), and one Ru(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one K(2), four equivalent K(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_K3RuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.237
_cell_angle_alpha   60.254
_cell_angle_beta   60.254
_cell_angle_gamma   59.492
_symmetry_Int_Tables_number   1
_cell_volume   174.179
_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  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Ru  Ru3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.227  0.227  0.773  1.0
  F  F5  1  0.224  0.776  0.776  1.0
  F  F6  1  0.773  0.773  0.227  1.0
  F  F7  1  0.224  0.776  0.224  1.0
  F  F8  1  0.776  0.224  0.776  1.0
  F  F9  1  0.776  0.224  0.224  1.0
[/CIF]
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The crystal structure described by K3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F6 octahedra, and faces with four equivalent Ru(1)F6 octahedra. In the second K site, K(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form KF6 octahedra that share corners with six equivalent Ru(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ru(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form RuF6 octahedra that share corners with six equivalent K(2)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one K(2), four equivalent K(1), and one Ru(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to one K(2), four equivalent K(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_K3RuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.237
_cell_angle_alpha   60.254
_cell_angle_beta   60.254
_cell_angle_gamma   59.492
_symmetry_Int_Tables_number   1
_cell_volume   174.179
_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  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Ru  Ru3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.227  0.227  0.773  1.0
  F  F5  1  0.224  0.776  0.776  1.0
  F  F6  1  0.773  0.773  0.227  1.0
  F  F7  1  0.224  0.776  0.224  1.0
  F  F8  1  0.776  0.224  0.776  1.0
  F  F9  1  0.776  0.224  0.224  1.0
[/CIF]
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