The material described by K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent F(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Ti site, Ti(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Ti(2) atom. In the second F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent K(1), one Ti(1), and one Ti(2) atom. In the third F site, F(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5Ti3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.710
_cell_length_b   7.710
_cell_length_c   11.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.327
_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  0.287  0.787  0.750  1.0
  K  K1  1  0.213  0.287  0.750  1.0
  K  K2  1  0.787  0.713  0.750  1.0
  K  K3  1  0.713  0.213  0.750  1.0
  K  K4  1  0.713  0.213  0.250  1.0
  K  K5  1  0.787  0.713  0.250  1.0
  K  K6  1  0.213  0.287  0.250  1.0
  K  K7  1  0.287  0.787  0.250  1.0
  K  K8  1  0.500  0.500  0.000  1.0
  K  K9  1  0.000  0.000  0.500  1.0
  Ti  Ti10  1  0.000  0.500  0.500  1.0
  Ti  Ti11  1  0.500  0.000  0.500  1.0
  Ti  Ti12  1  0.500  0.000  0.000  1.0
  Ti  Ti13  1  0.000  0.500  0.000  1.0
  Ti  Ti14  1  0.500  0.500  0.500  1.0
  Ti  Ti15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.048  0.679  0.615  1.0
  F  F17  1  0.952  0.321  0.615  1.0
  F  F18  1  0.179  0.548  0.885  1.0
  F  F19  1  0.679  0.952  0.615  1.0
  F  F20  1  0.321  0.048  0.615  1.0
  F  F21  1  0.452  0.179  0.885  1.0
  F  F22  1  0.548  0.821  0.885  1.0
  F  F23  1  0.821  0.452  0.885  1.0
  F  F24  1  0.952  0.321  0.385  1.0
  F  F25  1  0.048  0.679  0.385  1.0
  F  F26  1  0.821  0.452  0.115  1.0
  F  F27  1  0.321  0.048  0.385  1.0
  F  F28  1  0.679  0.952  0.385  1.0
  F  F29  1  0.548  0.821  0.115  1.0
  F  F30  1  0.452  0.179  0.115  1.0
  F  F31  1  0.179  0.548  0.115  1.0
  F  F32  1  0.000  0.000  0.167  1.0
  F  F33  1  0.500  0.500  0.333  1.0
  F  F34  1  0.000  0.000  0.833  1.0
  F  F35  1  0.500  0.500  0.667  1.0
  F  F36  1  0.077  0.249  0.000  1.0
  F  F37  1  0.751  0.077  0.000  1.0
  F  F38  1  0.249  0.923  0.000  1.0
  F  F39  1  0.577  0.251  0.500  1.0
  F  F40  1  0.423  0.749  0.500  1.0
  F  F41  1  0.923  0.751  0.000  1.0
  F  F42  1  0.749  0.577  0.500  1.0
  F  F43  1  0.251  0.423  0.500  1.0
[/CIF]
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The material described by K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent F(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Ti site, Ti(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Ti(2) atom. In the second F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent K(1), one Ti(1), and one Ti(2) atom. In the third F site, F(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5Ti3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.710
_cell_length_b   7.710
_cell_length_c   11.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.327
_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  0.287  0.787  0.750  1.0
  K  K1  1  0.213  0.287  0.750  1.0
  K  K2  1  0.787  0.713  0.750  1.0
  K  K3  1  0.713  0.213  0.750  1.0
  K  K4  1  0.713  0.213  0.250  1.0
  K  K5  1  0.787  0.713  0.250  1.0
  K  K6  1  0.213  0.287  0.250  1.0
  K  K7  1  0.287  0.787  0.250  1.0
  K  K8  1  0.500  0.500  0.000  1.0
  K  K9  1  0.000  0.000  0.500  1.0
  Ti  Ti10  1  0.000  0.500  0.500  1.0
  Ti  Ti11  1  0.500  0.000  0.500  1.0
  Ti  Ti12  1  0.500  0.000  0.000  1.0
  Ti  Ti13  1  0.000  0.500  0.000  1.0
  Ti  Ti14  1  0.500  0.500  0.500  1.0
  Ti  Ti15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.048  0.679  0.615  1.0
  F  F17  1  0.952  0.321  0.615  1.0
  F  F18  1  0.179  0.548  0.885  1.0
  F  F19  1  0.679  0.952  0.615  1.0
  F  F20  1  0.321  0.048  0.615  1.0
  F  F21  1  0.452  0.179  0.885  1.0
  F  F22  1  0.548  0.821  0.885  1.0
  F  F23  1  0.821  0.452  0.885  1.0
  F  F24  1  0.952  0.321  0.385  1.0
  F  F25  1  0.048  0.679  0.385  1.0
  F  F26  1  0.821  0.452  0.115  1.0
  F  F27  1  0.321  0.048  0.385  1.0
  F  F28  1  0.679  0.952  0.385  1.0
  F  F29  1  0.548  0.821  0.115  1.0
  F  F30  1  0.452  0.179  0.115  1.0
  F  F31  1  0.179  0.548  0.115  1.0
  F  F32  1  0.000  0.000  0.167  1.0
  F  F33  1  0.500  0.500  0.333  1.0
  F  F34  1  0.000  0.000  0.833  1.0
  F  F35  1  0.500  0.500  0.667  1.0
  F  F36  1  0.077  0.249  0.000  1.0
  F  F37  1  0.751  0.077  0.000  1.0
  F  F38  1  0.249  0.923  0.000  1.0
  F  F39  1  0.577  0.251  0.500  1.0
  F  F40  1  0.423  0.749  0.500  1.0
  F  F41  1  0.923  0.751  0.000  1.0
  F  F42  1  0.749  0.577  0.500  1.0
  F  F43  1  0.251  0.423  0.500  1.0
[/CIF]
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