The structure described by K2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) 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 Na(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Na(1)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 four equivalent K(1), one Na(1), and one Mn(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing FK4NaMn octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_K2NaMnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   6.028
_cell_length_c   5.880
_cell_angle_alpha   60.810
_cell_angle_beta   90.000
_cell_angle_gamma   119.190
_symmetry_Int_Tables_number   1
_cell_volume   150.898
_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  0.500  0.250  1.0
  K  K1  1  0.750  0.500  0.750  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.771  0.000  0.229  1.0
  F  F5  1  0.229  0.000  0.229  1.0
  F  F6  1  0.771  0.000  0.771  1.0
  F  F7  1  0.229  0.000  0.771  1.0
  F  F8  1  0.242  0.483  0.758  1.0
  F  F9  1  0.758  0.517  0.242  1.0
[/CIF]
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The structure described by K2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) 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 Na(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Na(1)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 four equivalent K(1), one Na(1), and one Mn(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing FK4NaMn octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_K2NaMnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   6.028
_cell_length_c   5.880
_cell_angle_alpha   60.810
_cell_angle_beta   90.000
_cell_angle_gamma   119.190
_symmetry_Int_Tables_number   1
_cell_volume   150.898
_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  0.500  0.250  1.0
  K  K1  1  0.750  0.500  0.750  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.771  0.000  0.229  1.0
  F  F5  1  0.229  0.000  0.229  1.0
  F  F6  1  0.771  0.000  0.771  1.0
  F  F7  1  0.229  0.000  0.771  1.0
  F  F8  1  0.242  0.483  0.758  1.0
  F  F9  1  0.758  0.517  0.242  1.0
[/CIF]
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