The material structure described by Cs2KTiO2F3 crystallizes in the orthorhombic Fmm2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. K(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form distorted KO2F3 square pyramids that share corners with five equivalent Ti(1)O2F3 trigonal bipyramids. Ti(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form TiO2F3 trigonal bipyramids that share corners with five equivalent K(1)O2F3 square pyramids. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Ti(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one K(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one K(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Cs2KTiO2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.504
_cell_length_c   6.425
_cell_angle_alpha   63.044
_cell_angle_beta   59.050
_cell_angle_gamma   57.906
_symmetry_Int_Tables_number   1
_cell_volume   198.831
_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
  Cs  Cs0  1  0.266  0.266  0.234  1.0
  Cs  Cs1  1  0.766  0.766  0.734  1.0
  K  K2  1  0.499  0.499  0.501  1.0
  Ti  Ti3  1  0.020  0.020  0.980  1.0
  O  O4  1  0.752  0.095  0.248  1.0
  O  O5  1  0.095  0.752  0.905  1.0
  F  F6  1  0.828  0.263  0.737  1.0
  F  F7  1  0.227  0.227  0.773  1.0
  F  F8  1  0.263  0.828  0.172  1.0
[/CIF]
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The material structure described by Cs2KTiO2F3 crystallizes in the orthorhombic Fmm2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. K(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form distorted KO2F3 square pyramids that share corners with five equivalent Ti(1)O2F3 trigonal bipyramids. Ti(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form TiO2F3 trigonal bipyramids that share corners with five equivalent K(1)O2F3 square pyramids. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Ti(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one K(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one K(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Cs2KTiO2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.504
_cell_length_c   6.425
_cell_angle_alpha   63.044
_cell_angle_beta   59.050
_cell_angle_gamma   57.906
_symmetry_Int_Tables_number   1
_cell_volume   198.831
_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
  Cs  Cs0  1  0.266  0.266  0.234  1.0
  Cs  Cs1  1  0.766  0.766  0.734  1.0
  K  K2  1  0.499  0.499  0.501  1.0
  Ti  Ti3  1  0.020  0.020  0.980  1.0
  O  O4  1  0.752  0.095  0.248  1.0
  O  O5  1  0.095  0.752  0.905  1.0
  F  F6  1  0.828  0.263  0.737  1.0
  F  F7  1  0.227  0.227  0.773  1.0
  F  F8  1  0.263  0.828  0.172  1.0
[/CIF]
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