The material described by K2NaTiOF5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. K(1) is bonded to two equivalent O(1), two equivalent F(2), and eight equivalent F(1) atoms to form KO2F10 cuboctahedra that share corners with twelve equivalent K(1)O2F10 cuboctahedra, faces with six equivalent K(1)O2F10 cuboctahedra, faces with four equivalent Na(1)OF5 octahedra, and faces with four equivalent Ti(1)OF5 octahedra. Na(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form NaOF5 octahedra that share corners with six equivalent Ti(1)OF5 octahedra and faces with eight equivalent K(1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form TiOF5 octahedra that share corners with six equivalent Na(1)OF5 octahedra and faces with eight equivalent K(1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. O(1) is bonded in a 2-coordinate geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Ti(1) atom to form distorted corner-sharing FK4NaTi octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2NaTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.997
_cell_length_c   5.997
_cell_angle_alpha   120.197
_cell_angle_beta   120.197
_cell_angle_gamma   89.660
_symmetry_Int_Tables_number   1
_cell_volume   152.042
_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  0.753  0.253  0.500  1.0
  K  K1  1  0.253  0.753  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.020  0.020  0.000  1.0
  O  O4  1  0.222  0.222  0.000  1.0
  F  F5  1  0.226  0.226  0.460  1.0
  F  F6  1  0.766  0.226  0.000  1.0
  F  F7  1  0.226  0.766  0.000  1.0
  F  F8  1  0.766  0.766  0.540  1.0
  F  F9  1  0.769  0.769  0.000  1.0
[/CIF]
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The material described by K2NaTiOF5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. K(1) is bonded to two equivalent O(1), two equivalent F(2), and eight equivalent F(1) atoms to form KO2F10 cuboctahedra that share corners with twelve equivalent K(1)O2F10 cuboctahedra, faces with six equivalent K(1)O2F10 cuboctahedra, faces with four equivalent Na(1)OF5 octahedra, and faces with four equivalent Ti(1)OF5 octahedra. Na(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form NaOF5 octahedra that share corners with six equivalent Ti(1)OF5 octahedra and faces with eight equivalent K(1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form TiOF5 octahedra that share corners with six equivalent Na(1)OF5 octahedra and faces with eight equivalent K(1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. O(1) is bonded in a 2-coordinate geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. In the second F site, F(2) is bonded to four equivalent K(1), one Na(1), and one Ti(1) atom to form distorted corner-sharing FK4NaTi octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2NaTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.997
_cell_length_c   5.997
_cell_angle_alpha   120.197
_cell_angle_beta   120.197
_cell_angle_gamma   89.660
_symmetry_Int_Tables_number   1
_cell_volume   152.042
_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  0.753  0.253  0.500  1.0
  K  K1  1  0.253  0.753  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.020  0.020  0.000  1.0
  O  O4  1  0.222  0.222  0.000  1.0
  F  F5  1  0.226  0.226  0.460  1.0
  F  F6  1  0.766  0.226  0.000  1.0
  F  F7  1  0.226  0.766  0.000  1.0
  F  F8  1  0.766  0.766  0.540  1.0
  F  F9  1  0.769  0.769  0.000  1.0
[/CIF]
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