The crystal structure described by KTiO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with six equivalent K(2)O12 cuboctahedra, and faces with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second K site, K(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(2)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with four equivalent K(2)O12 cuboctahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted L-shaped geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   9.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.091
_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  0.000  0.000  0.500  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  K  K2  1  0.667  0.333  0.250  1.0
  K  K3  1  0.333  0.667  0.750  1.0
  Ti  Ti4  1  0.333  0.667  0.406  1.0
  Ti  Ti5  1  0.667  0.333  0.594  1.0
  Ti  Ti6  1  0.667  0.333  0.906  1.0
  Ti  Ti7  1  0.333  0.667  0.094  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.195  0.805  0.250  1.0
  O  O15  1  0.195  0.390  0.250  1.0
  O  O16  1  0.610  0.805  0.250  1.0
  O  O17  1  0.805  0.195  0.750  1.0
  O  O18  1  0.805  0.610  0.750  1.0
  O  O19  1  0.390  0.195  0.750  1.0
[/CIF]
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The crystal structure described by KTiO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with six equivalent K(2)O12 cuboctahedra, and faces with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second K site, K(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(2)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with four equivalent K(2)O12 cuboctahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted L-shaped geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   9.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.091
_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  0.000  0.000  0.500  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  K  K2  1  0.667  0.333  0.250  1.0
  K  K3  1  0.333  0.667  0.750  1.0
  Ti  Ti4  1  0.333  0.667  0.406  1.0
  Ti  Ti5  1  0.667  0.333  0.594  1.0
  Ti  Ti6  1  0.667  0.333  0.906  1.0
  Ti  Ti7  1  0.333  0.667  0.094  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.195  0.805  0.250  1.0
  O  O15  1  0.195  0.390  0.250  1.0
  O  O16  1  0.610  0.805  0.250  1.0
  O  O17  1  0.805  0.195  0.750  1.0
  O  O18  1  0.805  0.610  0.750  1.0
  O  O19  1  0.390  0.195  0.750  1.0
[/CIF]
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