The crystal structure described by K3SeO4F crystallizes in the tetragonal I4/mcm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to eight equivalent O(1) and two equivalent F(1) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to six equivalent O(1) and two equivalent F(1) atoms. Se(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Se(1) atom. F(1) is bonded to two equivalent K(1) and four equivalent K(2) atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. is represented by the CIF card [CIF]
data_K3SeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.866
_cell_length_b   7.866
_cell_length_c   7.866
_cell_angle_alpha   123.243
_cell_angle_beta   123.243
_cell_angle_gamma   84.469
_symmetry_Int_Tables_number   1
_cell_volume   325.614
_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  0.750  0.000  1.0
  K  K1  1  0.250  0.250  0.000  1.0
  K  K2  1  0.809  0.309  0.119  1.0
  K  K3  1  0.309  0.191  0.500  1.0
  K  K4  1  0.691  0.809  0.500  1.0
  K  K5  1  0.191  0.691  0.881  1.0
  Se  Se6  1  0.250  0.750  0.500  1.0
  Se  Se7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.537  0.037  0.245  1.0
  O  O9  1  0.208  0.708  0.245  1.0
  O  O10  1  0.463  0.963  0.755  1.0
  O  O11  1  0.963  0.208  0.500  1.0
  O  O12  1  0.708  0.463  0.500  1.0
  O  O13  1  0.037  0.792  0.500  1.0
  O  O14  1  0.292  0.537  0.500  1.0
  O  O15  1  0.792  0.292  0.755  1.0
  F  F16  1  0.500  0.500  0.000  1.0
  F  F17  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by K3SeO4F crystallizes in the tetragonal I4/mcm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to eight equivalent O(1) and two equivalent F(1) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to six equivalent O(1) and two equivalent F(1) atoms. Se(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Se(1) atom. F(1) is bonded to two equivalent K(1) and four equivalent K(2) atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. is represented by the CIF card [CIF]
data_K3SeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.866
_cell_length_b   7.866
_cell_length_c   7.866
_cell_angle_alpha   123.243
_cell_angle_beta   123.243
_cell_angle_gamma   84.469
_symmetry_Int_Tables_number   1
_cell_volume   325.614
_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  0.750  0.000  1.0
  K  K1  1  0.250  0.250  0.000  1.0
  K  K2  1  0.809  0.309  0.119  1.0
  K  K3  1  0.309  0.191  0.500  1.0
  K  K4  1  0.691  0.809  0.500  1.0
  K  K5  1  0.191  0.691  0.881  1.0
  Se  Se6  1  0.250  0.750  0.500  1.0
  Se  Se7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.537  0.037  0.245  1.0
  O  O9  1  0.208  0.708  0.245  1.0
  O  O10  1  0.463  0.963  0.755  1.0
  O  O11  1  0.963  0.208  0.500  1.0
  O  O12  1  0.708  0.463  0.500  1.0
  O  O13  1  0.037  0.792  0.500  1.0
  O  O14  1  0.292  0.537  0.500  1.0
  O  O15  1  0.792  0.292  0.755  1.0
  F  F16  1  0.500  0.500  0.000  1.0
  F  F17  1  0.000  0.000  0.000  1.0
[/CIF]
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