The material described by Cs2KMnF6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. K(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(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 to four equivalent Cs(1), one K(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FCs4KMn octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second F site, F(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one K(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2KMnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   6.574
_cell_angle_alpha   121.519
_cell_angle_beta   121.519
_cell_angle_gamma   87.389
_symmetry_Int_Tables_number   1
_cell_volume   196.025
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.774  0.774  0.000  1.0
  F  F5  1  0.226  0.226  0.000  1.0
  F  F6  1  0.790  0.790  0.579  1.0
  F  F7  1  0.790  0.210  0.000  1.0
  F  F8  1  0.210  0.210  0.421  1.0
  F  F9  1  0.210  0.790  0.000  1.0
[/CIF]
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The material described by Cs2KMnF6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. K(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(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 to four equivalent Cs(1), one K(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FCs4KMn octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second F site, F(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one K(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2KMnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   6.574
_cell_angle_alpha   121.519
_cell_angle_beta   121.519
_cell_angle_gamma   87.389
_symmetry_Int_Tables_number   1
_cell_volume   196.025
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.774  0.774  0.000  1.0
  F  F5  1  0.226  0.226  0.000  1.0
  F  F6  1  0.790  0.790  0.579  1.0
  F  F7  1  0.790  0.210  0.000  1.0
  F  F8  1  0.210  0.210  0.421  1.0
  F  F9  1  0.210  0.790  0.000  1.0
[/CIF]
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