The crystal structure described by KTiF4 crystallizes in the triclinic P1 space group. K(1,2) is bonded in a 5-coordinate geometry to one F(8), two equivalent F(6), and two equivalent F(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one F(1), one F(2), one F(6), one F(8), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Ti site, Ti(2) is bonded to one F(1), one F(3), one F(7), one F(8), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one K(1,2); one Ti(1); and one Ti(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Ti(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(2) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one K(1,2); one Ti(1); and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   7.651
_cell_length_c   12.170
_cell_angle_alpha   142.523
_cell_angle_beta   89.353
_cell_angle_gamma   75.234
_symmetry_Int_Tables_number   1
_cell_volume   206.227
_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  0.987  0.501  0.190  1.0
  K  K1  1  0.001  0.499  0.811  1.0
  Ti  Ti2  1  0.188  0.112  0.307  1.0
  Ti  Ti3  1  0.800  0.888  0.694  1.0
  F  F4  1  0.992  0.501  0.603  1.0
  F  F5  1  0.319  0.859  0.051  1.0
  F  F6  1  0.679  0.138  0.690  1.0
  F  F7  1  0.700  0.090  0.296  1.0
  F  F8  1  0.289  0.910  0.705  1.0
  F  F9  1  0.309  0.862  0.311  1.0
  F  F10  1  0.670  0.140  0.950  1.0
  F  F11  1  0.999  0.499  0.398  1.0
[/CIF]
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The crystal structure described by KTiF4 crystallizes in the triclinic P1 space group. K(1,2) is bonded in a 5-coordinate geometry to one F(8), two equivalent F(6), and two equivalent F(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one F(1), one F(2), one F(6), one F(8), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Ti site, Ti(2) is bonded to one F(1), one F(3), one F(7), one F(8), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one K(1,2); one Ti(1); and one Ti(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Ti(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to two equivalent K(1,2) and one Ti(2) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one K(1,2); one Ti(1); and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   7.651
_cell_length_c   12.170
_cell_angle_alpha   142.523
_cell_angle_beta   89.353
_cell_angle_gamma   75.234
_symmetry_Int_Tables_number   1
_cell_volume   206.227
_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  0.987  0.501  0.190  1.0
  K  K1  1  0.001  0.499  0.811  1.0
  Ti  Ti2  1  0.188  0.112  0.307  1.0
  Ti  Ti3  1  0.800  0.888  0.694  1.0
  F  F4  1  0.992  0.501  0.603  1.0
  F  F5  1  0.319  0.859  0.051  1.0
  F  F6  1  0.679  0.138  0.690  1.0
  F  F7  1  0.700  0.090  0.296  1.0
  F  F8  1  0.289  0.910  0.705  1.0
  F  F9  1  0.309  0.862  0.311  1.0
  F  F10  1  0.670  0.140  0.950  1.0
  F  F11  1  0.999  0.499  0.398  1.0
[/CIF]
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