The compound described by KMnF3 crystallizes in the tetragonal I4/mcm space group. K(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Mn(1)F6 octahedra. 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 Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FK4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded in a 4-coordinate geometry to four equivalent K(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_KMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.876
_cell_length_b   5.876
_cell_length_c   5.914
_cell_angle_alpha   119.786
_cell_angle_beta   119.786
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   145.317
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.750  0.750  0.500  1.0
  F  F5  1  0.250  0.250  0.500  1.0
  F  F6  1  0.786  0.286  0.000  1.0
  F  F7  1  0.714  0.786  0.000  1.0
  F  F8  1  0.214  0.714  0.000  1.0
  F  F9  1  0.286  0.214  0.000  1.0
[/CIF]
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The compound described by KMnF3 crystallizes in the tetragonal I4/mcm space group. K(1) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Mn(1)F6 octahedra. 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 Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FK4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded in a 4-coordinate geometry to four equivalent K(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_KMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.876
_cell_length_b   5.876
_cell_length_c   5.914
_cell_angle_alpha   119.786
_cell_angle_beta   119.786
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   145.317
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.750  0.750  0.500  1.0
  F  F5  1  0.250  0.250  0.500  1.0
  F  F6  1  0.786  0.286  0.000  1.0
  F  F7  1  0.714  0.786  0.000  1.0
  F  F8  1  0.214  0.714  0.000  1.0
  F  F9  1  0.286  0.214  0.000  1.0
[/CIF]
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