The crystal structure described by KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent F(1), two equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms to form KF12 cuboctahedra that share corners with four equivalent K(1)F12 cuboctahedra, corners with eight equivalent K(2)F12 cuboctahedra, faces with two equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, faces with four equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. In the second K site, K(2) is bonded to two equivalent F(1), two equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, corners with eight equivalent K(1)F12 cuboctahedra, faces with two equivalent K(2)F12 cuboctahedra, faces with four equivalent K(1)F12 cuboctahedra, faces with four equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, faces with four equivalent K(1)F12 cuboctahedra, and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, faces with four equivalent K(1)F12 cuboctahedra, and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   6.012
_cell_length_c   6.045
_cell_angle_alpha   89.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.192
_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
  F  F0  1  0.500  -0.000  1.000  1.0
  F  F1  1  0.500  0.500  0.500  1.0
  F  F2  1  0.000  0.736  0.236  1.0
  F  F3  1  1.000  0.264  0.764  1.0
  F  F4  1  0.000  0.235  0.264  1.0
  F  F5  1  1.000  0.765  0.736  1.0
  K  K6  1  0.500  1.000  0.500  1.0
  K  K7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent F(1), two equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms to form KF12 cuboctahedra that share corners with four equivalent K(1)F12 cuboctahedra, corners with eight equivalent K(2)F12 cuboctahedra, faces with two equivalent K(1)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, faces with four equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. In the second K site, K(2) is bonded to two equivalent F(1), two equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, corners with eight equivalent K(1)F12 cuboctahedra, faces with two equivalent K(2)F12 cuboctahedra, faces with four equivalent K(1)F12 cuboctahedra, faces with four equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, faces with four equivalent K(1)F12 cuboctahedra, and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, faces with four equivalent K(1)F12 cuboctahedra, and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   6.012
_cell_length_c   6.045
_cell_angle_alpha   89.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.192
_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
  F  F0  1  0.500  -0.000  1.000  1.0
  F  F1  1  0.500  0.500  0.500  1.0
  F  F2  1  0.000  0.736  0.236  1.0
  F  F3  1  1.000  0.264  0.764  1.0
  F  F4  1  0.000  0.235  0.264  1.0
  F  F5  1  1.000  0.765  0.736  1.0
  K  K6  1  0.500  1.000  0.500  1.0
  K  K7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.000  0.500  0.500  1.0
[/CIF]
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