The crystal structure described by KTiF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one F(5), two equivalent F(2), and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(4) atoms. Ti(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one K(2) and two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_KTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   66.546
_cell_angle_beta   75.086
_cell_angle_gamma   75.086
_symmetry_Int_Tables_number   1
_cell_volume   214.722
_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
  F  F0  1  0.901  0.599  0.099  1.0
  F  F1  1  0.125  0.053  0.197  1.0
  F  F2  1  0.125  0.697  0.553  1.0
  F  F3  1  0.500  0.301  0.199  1.0
  F  F4  1  0.500  0.699  0.801  1.0
  F  F5  1  0.875  0.303  0.447  1.0
  F  F6  1  0.875  0.947  0.803  1.0
  F  F7  1  0.099  0.401  0.901  1.0
  K  K8  1  0.307  0.193  0.693  1.0
  K  K9  1  0.693  0.807  0.307  1.0
  Ti  Ti10  1  0.000  0.307  0.193  1.0
  Ti  Ti11  1  1.000  0.693  0.807  1.0
[/CIF]
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The crystal structure described by KTiF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one F(5), two equivalent F(2), and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(4) atoms. Ti(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one K(2) and two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_KTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   66.546
_cell_angle_beta   75.086
_cell_angle_gamma   75.086
_symmetry_Int_Tables_number   1
_cell_volume   214.722
_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
  F  F0  1  0.901  0.599  0.099  1.0
  F  F1  1  0.125  0.053  0.197  1.0
  F  F2  1  0.125  0.697  0.553  1.0
  F  F3  1  0.500  0.301  0.199  1.0
  F  F4  1  0.500  0.699  0.801  1.0
  F  F5  1  0.875  0.303  0.447  1.0
  F  F6  1  0.875  0.947  0.803  1.0
  F  F7  1  0.099  0.401  0.901  1.0
  K  K8  1  0.307  0.193  0.693  1.0
  K  K9  1  0.693  0.807  0.307  1.0
  Ti  Ti10  1  0.000  0.307  0.193  1.0
  Ti  Ti11  1  1.000  0.693  0.807  1.0
[/CIF]
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