The compound described by K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent Ti(1)O4F3 pentagonal bipyramids, corners with two equivalent O(2)K3TiO trigonal bipyramids, and  an edgeedge with one Ti(1)O4F3 pentagonal bipyramid. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent K(1)O4F3 pentagonal bipyramids, corners with two equivalent O(2)K3TiO trigonal bipyramids, and  an edgeedge with one K(1)O4F3 pentagonal bipyramid. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one K(1), four equivalent K(2), one Ti(1), and one O(2) atom. In the second O site, O(2) is bonded to one K(1), two equivalent K(2), one Ti(1), and one O(1) atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent F(1)K5Ti octahedra,  a cornercorner with one K(1)O4F3 pentagonal bipyramid,  a cornercorner with one Ti(1)O4F3 pentagonal bipyramid, corners with two equivalent O(2)K3TiO trigonal bipyramids,  an edgeedge with one F(1)K5Ti octahedra, and  an edgeedge with one O(2)K3TiO trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-45°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one K(1), four equivalent K(2), and one Ti(1) atom to form distorted FK5Ti octahedra that share corners with eight equivalent O(2)K3TiO trigonal bipyramids, edges with two equivalent F(1)K5Ti octahedra, and edges with two equivalent O(2)K3TiO trigonal bipyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent K(2), and one Ti(1) atom. is represented by the CIF card [CIF]
data_K3TiO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   8.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.232
_symmetry_Int_Tables_number   1
_cell_volume   359.356
_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  0.702  0.702  0.750  1.0
  K  K1  1  0.298  0.298  0.250  1.0
  K  K2  1  0.202  0.798  0.500  1.0
  K  K3  1  0.798  0.202  0.000  1.0
  K  K4  1  0.202  0.798  0.000  1.0
  K  K5  1  0.798  0.202  0.500  1.0
  Ti  Ti6  1  0.741  0.741  0.250  1.0
  Ti  Ti7  1  0.259  0.259  0.750  1.0
  O  O8  1  0.470  0.052  0.750  1.0
  O  O9  1  0.530  0.948  0.250  1.0
  O  O10  1  0.948  0.530  0.250  1.0
  O  O11  1  0.052  0.470  0.750  1.0
  O  O12  1  0.565  0.278  0.750  1.0
  O  O13  1  0.435  0.722  0.250  1.0
  O  O14  1  0.722  0.435  0.250  1.0
  O  O15  1  0.278  0.565  0.750  1.0
  F  F16  1  0.020  0.020  0.750  1.0
  F  F17  1  0.980  0.980  0.250  1.0
  F  F18  1  0.238  0.238  0.532  1.0
  F  F19  1  0.762  0.762  0.032  1.0
  F  F20  1  0.238  0.238  0.968  1.0
  F  F21  1  0.762  0.762  0.468  1.0
[/CIF]
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The compound described by K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent Ti(1)O4F3 pentagonal bipyramids, corners with two equivalent O(2)K3TiO trigonal bipyramids, and  an edgeedge with one Ti(1)O4F3 pentagonal bipyramid. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent K(1)O4F3 pentagonal bipyramids, corners with two equivalent O(2)K3TiO trigonal bipyramids, and  an edgeedge with one K(1)O4F3 pentagonal bipyramid. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one K(1), four equivalent K(2), one Ti(1), and one O(2) atom. In the second O site, O(2) is bonded to one K(1), two equivalent K(2), one Ti(1), and one O(1) atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent F(1)K5Ti octahedra,  a cornercorner with one K(1)O4F3 pentagonal bipyramid,  a cornercorner with one Ti(1)O4F3 pentagonal bipyramid, corners with two equivalent O(2)K3TiO trigonal bipyramids,  an edgeedge with one F(1)K5Ti octahedra, and  an edgeedge with one O(2)K3TiO trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-45°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one K(1), four equivalent K(2), and one Ti(1) atom to form distorted FK5Ti octahedra that share corners with eight equivalent O(2)K3TiO trigonal bipyramids, edges with two equivalent F(1)K5Ti octahedra, and edges with two equivalent O(2)K3TiO trigonal bipyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent K(2), and one Ti(1) atom. is represented by the CIF card [CIF]
data_K3TiO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   8.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.232
_symmetry_Int_Tables_number   1
_cell_volume   359.356
_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  0.702  0.702  0.750  1.0
  K  K1  1  0.298  0.298  0.250  1.0
  K  K2  1  0.202  0.798  0.500  1.0
  K  K3  1  0.798  0.202  0.000  1.0
  K  K4  1  0.202  0.798  0.000  1.0
  K  K5  1  0.798  0.202  0.500  1.0
  Ti  Ti6  1  0.741  0.741  0.250  1.0
  Ti  Ti7  1  0.259  0.259  0.750  1.0
  O  O8  1  0.470  0.052  0.750  1.0
  O  O9  1  0.530  0.948  0.250  1.0
  O  O10  1  0.948  0.530  0.250  1.0
  O  O11  1  0.052  0.470  0.750  1.0
  O  O12  1  0.565  0.278  0.750  1.0
  O  O13  1  0.435  0.722  0.250  1.0
  O  O14  1  0.722  0.435  0.250  1.0
  O  O15  1  0.278  0.565  0.750  1.0
  F  F16  1  0.020  0.020  0.750  1.0
  F  F17  1  0.980  0.980  0.250  1.0
  F  F18  1  0.238  0.238  0.532  1.0
  F  F19  1  0.762  0.762  0.032  1.0
  F  F20  1  0.238  0.238  0.968  1.0
  F  F21  1  0.762  0.762  0.468  1.0
[/CIF]
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