The crystal structure described by K3Mn2F7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to four equivalent F(2) and five equivalent F(3) atoms. In the second K site, K(2) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, and faces with eight equivalent Mn(1)F6 octahedra. Mn(1) is bonded to one F(1), one F(3), and four equivalent F(2) atoms to form MnF6 octahedra that share corners with five equivalent Mn(1)F6 octahedra and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Mn(1) atoms to form distorted FK4Mn2 octahedra that share corners with six equivalent F(3)K5Mn octahedra, corners with eight equivalent F(2)K4Mn2 octahedra, edges with three equivalent F(2)K4Mn2 octahedra, faces with two equivalent F(3)K5Mn octahedra, and faces with four equivalent F(2)K4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third F site, F(3) is bonded to five equivalent K(1) and one Mn(1) atom to form distorted FK5Mn octahedra that share corners with four equivalent F(3)K5Mn octahedra, corners with twelve equivalent F(2)K4Mn2 octahedra, edges with eight equivalent F(3)K5Mn octahedra, and faces with four equivalent F(2)K4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.135
_cell_length_b   11.135
_cell_length_c   11.135
_cell_angle_alpha   158.396
_cell_angle_beta   158.396
_cell_angle_gamma   30.740
_symmetry_Int_Tables_number   1
_cell_volume   187.062
_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  0.315  0.315  0.000  1.0
  K  K1  1  0.685  0.685  0.000  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.098  0.098  0.000  1.0
  Mn  Mn4  1  0.902  0.902  0.000  1.0
  F  F5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.904  0.404  0.500  1.0
  F  F7  1  0.404  0.904  0.500  1.0
  F  F8  1  0.096  0.596  0.500  1.0
  F  F9  1  0.596  0.096  0.500  1.0
  F  F10  1  0.195  0.195  0.000  1.0
  F  F11  1  0.805  0.805  0.000  1.0
[/CIF]
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The crystal structure described by K3Mn2F7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to four equivalent F(2) and five equivalent F(3) atoms. In the second K site, K(2) is bonded to four equivalent F(1) and eight equivalent F(2) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, and faces with eight equivalent Mn(1)F6 octahedra. Mn(1) is bonded to one F(1), one F(3), and four equivalent F(2) atoms to form MnF6 octahedra that share corners with five equivalent Mn(1)F6 octahedra and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Mn(1) atoms to form distorted FK4Mn2 octahedra that share corners with six equivalent F(3)K5Mn octahedra, corners with eight equivalent F(2)K4Mn2 octahedra, edges with three equivalent F(2)K4Mn2 octahedra, faces with two equivalent F(3)K5Mn octahedra, and faces with four equivalent F(2)K4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third F site, F(3) is bonded to five equivalent K(1) and one Mn(1) atom to form distorted FK5Mn octahedra that share corners with four equivalent F(3)K5Mn octahedra, corners with twelve equivalent F(2)K4Mn2 octahedra, edges with eight equivalent F(3)K5Mn octahedra, and faces with four equivalent F(2)K4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.135
_cell_length_b   11.135
_cell_length_c   11.135
_cell_angle_alpha   158.396
_cell_angle_beta   158.396
_cell_angle_gamma   30.740
_symmetry_Int_Tables_number   1
_cell_volume   187.062
_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  0.315  0.315  0.000  1.0
  K  K1  1  0.685  0.685  0.000  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.098  0.098  0.000  1.0
  Mn  Mn4  1  0.902  0.902  0.000  1.0
  F  F5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.904  0.404  0.500  1.0
  F  F7  1  0.404  0.904  0.500  1.0
  F  F8  1  0.096  0.596  0.500  1.0
  F  F9  1  0.596  0.096  0.500  1.0
  F  F10  1  0.195  0.195  0.000  1.0
  F  F11  1  0.805  0.805  0.000  1.0
[/CIF]
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