The material structure described by K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(4), and two equivalent F(2) atoms. In the second K site, K(2) is bonded in a 11-coordinate geometry to one H(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), one F(2), one F(3), and two equivalent F(1) atoms. Ti(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one K(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent K(2) and one Ti(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent K(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent K(2), one H(1), and one H(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_K2TiH2O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.523
_cell_length_b   6.140
_cell_length_c   8.584
_cell_angle_alpha   60.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   663.272
_cell_formula_units_Z   4
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  0.914  0.735  0.710  1.0
  K  K1  1  0.586  0.735  0.210  1.0
  K  K2  1  0.086  0.265  0.290  1.0
  K  K3  1  0.414  0.265  0.790  1.0
  K  K4  1  0.711  0.305  0.788  1.0
  K  K5  1  0.789  0.305  0.288  1.0
  K  K6  1  0.289  0.695  0.212  1.0
  K  K7  1  0.211  0.695  0.712  1.0
  Ti  Ti8  1  0.902  0.931  0.134  1.0
  Ti  Ti9  1  0.598  0.931  0.634  1.0
  Ti  Ti10  1  0.098  0.069  0.866  1.0
  Ti  Ti11  1  0.402  0.069  0.366  1.0
  H  H12  1  0.904  0.243  0.690  1.0
  H  H13  1  0.596  0.243  0.190  1.0
  H  H14  1  0.096  0.757  0.310  1.0
  H  H15  1  0.404  0.757  0.810  1.0
  H  H16  1  0.903  0.449  0.484  1.0
  H  H17  1  0.597  0.449  0.984  1.0
  H  H18  1  0.097  0.551  0.516  1.0
  H  H19  1  0.403  0.551  0.016  1.0
  O  O20  1  0.794  0.837  0.058  1.0
  O  O21  1  0.706  0.837  0.558  1.0
  O  O22  1  0.206  0.163  0.942  1.0
  O  O23  1  0.294  0.163  0.442  1.0
  O  O24  1  0.782  0.830  0.230  1.0
  O  O25  1  0.718  0.830  0.730  1.0
  O  O26  1  0.218  0.170  0.770  1.0
  O  O27  1  0.282  0.170  0.270  1.0
  O  O28  1  0.863  0.347  0.588  1.0
  O  O29  1  0.637  0.347  0.088  1.0
  O  O30  1  0.137  0.653  0.412  1.0
  O  O31  1  0.363  0.653  0.912  1.0
  F  F32  1  0.875  0.282  0.001  1.0
  F  F33  1  0.625  0.282  0.501  1.0
  F  F34  1  0.125  0.718  0.999  1.0
  F  F35  1  0.375  0.718  0.499  1.0
  F  F36  1  0.925  0.967  0.345  1.0
  F  F37  1  0.575  0.967  0.845  1.0
  F  F38  1  0.075  0.033  0.655  1.0
  F  F39  1  0.425  0.033  0.155  1.0
  F  F40  1  0.952  0.594  0.263  1.0
  F  F41  1  0.548  0.594  0.763  1.0
  F  F42  1  0.048  0.406  0.737  1.0
  F  F43  1  0.452  0.406  0.237  1.0
  F  F44  1  0.953  0.964  0.898  1.0
  F  F45  1  0.547  0.964  0.398  1.0
  F  F46  1  0.047  0.036  0.102  1.0
  F  F47  1  0.453  0.036  0.602  1.0
[/CIF]
.
The material structure described by K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(4), and two equivalent F(2) atoms. In the second K site, K(2) is bonded in a 11-coordinate geometry to one H(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), one F(2), one F(3), and two equivalent F(1) atoms. Ti(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one K(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent K(2) and one Ti(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent K(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent K(2), one H(1), and one H(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_K2TiH2O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.523
_cell_length_b   6.140
_cell_length_c   8.584
_cell_angle_alpha   60.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   663.272
_cell_formula_units_Z   4
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  0.914  0.735  0.710  1.0
  K  K1  1  0.586  0.735  0.210  1.0
  K  K2  1  0.086  0.265  0.290  1.0
  K  K3  1  0.414  0.265  0.790  1.0
  K  K4  1  0.711  0.305  0.788  1.0
  K  K5  1  0.789  0.305  0.288  1.0
  K  K6  1  0.289  0.695  0.212  1.0
  K  K7  1  0.211  0.695  0.712  1.0
  Ti  Ti8  1  0.902  0.931  0.134  1.0
  Ti  Ti9  1  0.598  0.931  0.634  1.0
  Ti  Ti10  1  0.098  0.069  0.866  1.0
  Ti  Ti11  1  0.402  0.069  0.366  1.0
  H  H12  1  0.904  0.243  0.690  1.0
  H  H13  1  0.596  0.243  0.190  1.0
  H  H14  1  0.096  0.757  0.310  1.0
  H  H15  1  0.404  0.757  0.810  1.0
  H  H16  1  0.903  0.449  0.484  1.0
  H  H17  1  0.597  0.449  0.984  1.0
  H  H18  1  0.097  0.551  0.516  1.0
  H  H19  1  0.403  0.551  0.016  1.0
  O  O20  1  0.794  0.837  0.058  1.0
  O  O21  1  0.706  0.837  0.558  1.0
  O  O22  1  0.206  0.163  0.942  1.0
  O  O23  1  0.294  0.163  0.442  1.0
  O  O24  1  0.782  0.830  0.230  1.0
  O  O25  1  0.718  0.830  0.730  1.0
  O  O26  1  0.218  0.170  0.770  1.0
  O  O27  1  0.282  0.170  0.270  1.0
  O  O28  1  0.863  0.347  0.588  1.0
  O  O29  1  0.637  0.347  0.088  1.0
  O  O30  1  0.137  0.653  0.412  1.0
  O  O31  1  0.363  0.653  0.912  1.0
  F  F32  1  0.875  0.282  0.001  1.0
  F  F33  1  0.625  0.282  0.501  1.0
  F  F34  1  0.125  0.718  0.999  1.0
  F  F35  1  0.375  0.718  0.499  1.0
  F  F36  1  0.925  0.967  0.345  1.0
  F  F37  1  0.575  0.967  0.845  1.0
  F  F38  1  0.075  0.033  0.655  1.0
  F  F39  1  0.425  0.033  0.155  1.0
  F  F40  1  0.952  0.594  0.263  1.0
  F  F41  1  0.548  0.594  0.763  1.0
  F  F42  1  0.048  0.406  0.737  1.0
  F  F43  1  0.452  0.406  0.237  1.0
  F  F44  1  0.953  0.964  0.898  1.0
  F  F45  1  0.547  0.964  0.398  1.0
  F  F46  1  0.047  0.036  0.102  1.0
  F  F47  1  0.453  0.036  0.602  1.0
[/CIF]
.