The material described by K2FeOF5 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. Fe(1) is bonded in an octahedral geometry to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms. O(1) is bonded in a single-bond geometry to two equivalent K(1) and one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.235
_cell_length_b   6.235
_cell_length_c   8.145
_cell_angle_alpha   84.259
_cell_angle_beta   84.259
_cell_angle_gamma   79.578
_symmetry_Int_Tables_number   1
_cell_volume   308.810
_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  0.301  0.293  0.035  1.0
  K  K1  1  0.707  0.699  0.465  1.0
  K  K2  1  0.699  0.707  0.965  1.0
  K  K3  1  0.293  0.301  0.535  1.0
  Fe  Fe4  1  0.813  0.187  0.250  1.0
  Fe  Fe5  1  0.187  0.813  0.750  1.0
  O  O6  1  0.019  0.981  0.250  1.0
  O  O7  1  0.981  0.019  0.750  1.0
  F  F8  1  0.868  0.279  0.031  1.0
  F  F9  1  0.721  0.132  0.469  1.0
  F  F10  1  0.132  0.721  0.969  1.0
  F  F11  1  0.279  0.868  0.531  1.0
  F  F12  1  0.982  0.380  0.306  1.0
  F  F13  1  0.620  0.018  0.194  1.0
  F  F14  1  0.018  0.620  0.694  1.0
  F  F15  1  0.380  0.982  0.806  1.0
  F  F16  1  0.566  0.434  0.250  1.0
  F  F17  1  0.434  0.566  0.750  1.0
[/CIF]
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The material described by K2FeOF5 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent F(1), two equivalent F(3), and three equivalent F(2) atoms. Fe(1) is bonded in an octahedral geometry to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms. O(1) is bonded in a single-bond geometry to two equivalent K(1) and one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.235
_cell_length_b   6.235
_cell_length_c   8.145
_cell_angle_alpha   84.259
_cell_angle_beta   84.259
_cell_angle_gamma   79.578
_symmetry_Int_Tables_number   1
_cell_volume   308.810
_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  0.301  0.293  0.035  1.0
  K  K1  1  0.707  0.699  0.465  1.0
  K  K2  1  0.699  0.707  0.965  1.0
  K  K3  1  0.293  0.301  0.535  1.0
  Fe  Fe4  1  0.813  0.187  0.250  1.0
  Fe  Fe5  1  0.187  0.813  0.750  1.0
  O  O6  1  0.019  0.981  0.250  1.0
  O  O7  1  0.981  0.019  0.750  1.0
  F  F8  1  0.868  0.279  0.031  1.0
  F  F9  1  0.721  0.132  0.469  1.0
  F  F10  1  0.132  0.721  0.969  1.0
  F  F11  1  0.279  0.868  0.531  1.0
  F  F12  1  0.982  0.380  0.306  1.0
  F  F13  1  0.620  0.018  0.194  1.0
  F  F14  1  0.018  0.620  0.694  1.0
  F  F15  1  0.380  0.982  0.806  1.0
  F  F16  1  0.566  0.434  0.250  1.0
  F  F17  1  0.434  0.566  0.750  1.0
[/CIF]
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