The material structure described by NaKTiO3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Na(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_KNaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.281
_cell_length_b   6.281
_cell_length_c   5.513
_cell_angle_alpha   86.554
_cell_angle_beta   86.554
_cell_angle_gamma   124.525
_symmetry_Int_Tables_number   1
_cell_volume   177.680
_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  0.737  0.263  0.250  1.0
  K  K1  1  0.263  0.737  0.750  1.0
  Na  Na2  1  0.422  0.578  0.250  1.0
  Na  Na3  1  0.578  0.422  0.750  1.0
  Ti  Ti4  1  0.947  0.053  0.750  1.0
  Ti  Ti5  1  0.053  0.947  0.250  1.0
  O  O6  1  0.762  0.811  0.495  1.0
  O  O7  1  0.811  0.762  0.995  1.0
  O  O8  1  0.189  0.238  0.005  1.0
  O  O9  1  0.238  0.189  0.505  1.0
  O  O10  1  0.213  0.787  0.250  1.0
  O  O11  1  0.787  0.213  0.750  1.0
[/CIF]
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The material structure described by NaKTiO3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Na(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent K(1), one Na(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_KNaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.281
_cell_length_b   6.281
_cell_length_c   5.513
_cell_angle_alpha   86.554
_cell_angle_beta   86.554
_cell_angle_gamma   124.525
_symmetry_Int_Tables_number   1
_cell_volume   177.680
_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  0.737  0.263  0.250  1.0
  K  K1  1  0.263  0.737  0.750  1.0
  Na  Na2  1  0.422  0.578  0.250  1.0
  Na  Na3  1  0.578  0.422  0.750  1.0
  Ti  Ti4  1  0.947  0.053  0.750  1.0
  Ti  Ti5  1  0.053  0.947  0.250  1.0
  O  O6  1  0.762  0.811  0.495  1.0
  O  O7  1  0.811  0.762  0.995  1.0
  O  O8  1  0.189  0.238  0.005  1.0
  O  O9  1  0.238  0.189  0.505  1.0
  O  O10  1  0.213  0.787  0.250  1.0
  O  O11  1  0.787  0.213  0.750  1.0
[/CIF]
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