The material described by KTi6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_KTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.463
_cell_length_b   8.463
_cell_length_c   8.463
_cell_angle_alpha   106.010
_cell_angle_beta   106.002
_cell_angle_gamma   116.650
_symmetry_Int_Tables_number   1
_cell_volume   461.092
_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  0.718  0.718  0.000  1.0
  K  K1  1  0.282  0.282  0.000  1.0
  Ti  Ti2  1  0.668  0.152  0.820  1.0
  Ti  Ti3  1  0.817  0.001  0.485  1.0
  Ti  Ti4  1  0.183  0.999  0.515  1.0
  Ti  Ti5  1  0.515  0.332  0.515  1.0
  Ti  Ti6  1  0.668  0.183  0.183  1.0
  Ti  Ti7  1  0.332  0.848  0.180  1.0
  Ti  Ti8  1  0.332  0.817  0.817  1.0
  Ti  Ti9  1  0.999  0.485  0.817  1.0
  Ti  Ti10  1  0.152  0.332  0.484  1.0
  Ti  Ti11  1  0.485  0.668  0.485  1.0
  Ti  Ti12  1  0.848  0.668  0.516  1.0
  Ti  Ti13  1  0.001  0.515  0.183  1.0
  O  O14  1  0.629  0.990  0.952  1.0
  O  O15  1  0.664  0.961  0.625  1.0
  O  O16  1  0.372  0.000  0.707  1.0
  O  O17  1  0.706  0.334  0.707  1.0
  O  O18  1  0.628  1.000  0.293  1.0
  O  O19  1  0.677  0.629  0.638  1.0
  O  O20  1  0.344  0.296  0.640  1.0
  O  O21  1  0.010  0.962  0.638  1.0
  O  O22  1  0.336  0.039  0.375  1.0
  O  O23  1  0.666  0.372  0.372  1.0
  O  O24  1  0.296  0.656  0.952  1.0
  O  O25  1  0.962  0.323  0.952  1.0
  O  O26  1  0.704  0.344  0.048  1.0
  O  O27  1  0.371  0.010  0.048  1.0
  O  O28  1  0.000  0.294  0.628  1.0
  O  O29  1  0.334  0.628  0.628  1.0
  O  O30  1  0.656  0.704  0.360  1.0
  O  O31  1  0.990  0.038  0.362  1.0
  O  O32  1  0.323  0.371  0.362  1.0
  O  O33  1  0.039  0.664  0.702  1.0
  O  O34  1  0.961  0.336  0.298  1.0
  O  O35  1  0.294  0.666  0.293  1.0
  O  O36  1  1.000  0.706  0.372  1.0
  O  O37  1  0.038  0.677  0.048  1.0
[/CIF]
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The material described by KTi6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_KTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.463
_cell_length_b   8.463
_cell_length_c   8.463
_cell_angle_alpha   106.010
_cell_angle_beta   106.002
_cell_angle_gamma   116.650
_symmetry_Int_Tables_number   1
_cell_volume   461.092
_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  0.718  0.718  0.000  1.0
  K  K1  1  0.282  0.282  0.000  1.0
  Ti  Ti2  1  0.668  0.152  0.820  1.0
  Ti  Ti3  1  0.817  0.001  0.485  1.0
  Ti  Ti4  1  0.183  0.999  0.515  1.0
  Ti  Ti5  1  0.515  0.332  0.515  1.0
  Ti  Ti6  1  0.668  0.183  0.183  1.0
  Ti  Ti7  1  0.332  0.848  0.180  1.0
  Ti  Ti8  1  0.332  0.817  0.817  1.0
  Ti  Ti9  1  0.999  0.485  0.817  1.0
  Ti  Ti10  1  0.152  0.332  0.484  1.0
  Ti  Ti11  1  0.485  0.668  0.485  1.0
  Ti  Ti12  1  0.848  0.668  0.516  1.0
  Ti  Ti13  1  0.001  0.515  0.183  1.0
  O  O14  1  0.629  0.990  0.952  1.0
  O  O15  1  0.664  0.961  0.625  1.0
  O  O16  1  0.372  0.000  0.707  1.0
  O  O17  1  0.706  0.334  0.707  1.0
  O  O18  1  0.628  1.000  0.293  1.0
  O  O19  1  0.677  0.629  0.638  1.0
  O  O20  1  0.344  0.296  0.640  1.0
  O  O21  1  0.010  0.962  0.638  1.0
  O  O22  1  0.336  0.039  0.375  1.0
  O  O23  1  0.666  0.372  0.372  1.0
  O  O24  1  0.296  0.656  0.952  1.0
  O  O25  1  0.962  0.323  0.952  1.0
  O  O26  1  0.704  0.344  0.048  1.0
  O  O27  1  0.371  0.010  0.048  1.0
  O  O28  1  0.000  0.294  0.628  1.0
  O  O29  1  0.334  0.628  0.628  1.0
  O  O30  1  0.656  0.704  0.360  1.0
  O  O31  1  0.990  0.038  0.362  1.0
  O  O32  1  0.323  0.371  0.362  1.0
  O  O33  1  0.039  0.664  0.702  1.0
  O  O34  1  0.961  0.336  0.298  1.0
  O  O35  1  0.294  0.666  0.293  1.0
  O  O36  1  1.000  0.706  0.372  1.0
  O  O37  1  0.038  0.677  0.048  1.0
[/CIF]
.