The material described by KLaTiO4 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(3) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to five equivalent K(1) and one Ti(1) atom. In the third O site, O(3) is bonded to five equivalent La(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing OLa5Ti octahedra. The corner-sharing octahedral tilt angles are 21°. is represented by the CIF card [CIF]
data_KLaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   3.870
_cell_length_c   13.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.799
_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  0.750  0.750  0.405  1.0
  K  K1  1  0.250  0.250  0.595  1.0
  La  La2  1  0.750  0.750  0.104  1.0
  La  La3  1  0.250  0.250  0.896  1.0
  Ti  Ti4  1  0.250  0.250  0.257  1.0
  Ti  Ti5  1  0.750  0.750  0.743  1.0
  O  O6  1  0.750  0.250  0.226  1.0
  O  O7  1  0.250  0.750  0.226  1.0
  O  O8  1  0.250  0.750  0.774  1.0
  O  O9  1  0.750  0.250  0.774  1.0
  O  O10  1  0.750  0.750  0.613  1.0
  O  O11  1  0.250  0.250  0.387  1.0
  O  O12  1  0.750  0.750  0.933  1.0
  O  O13  1  0.250  0.250  0.067  1.0
[/CIF]
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The material described by KLaTiO4 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(3) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to five equivalent K(1) and one Ti(1) atom. In the third O site, O(3) is bonded to five equivalent La(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing OLa5Ti octahedra. The corner-sharing octahedral tilt angles are 21°. is represented by the CIF card [CIF]
data_KLaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   3.870
_cell_length_c   13.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.799
_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  0.750  0.750  0.405  1.0
  K  K1  1  0.250  0.250  0.595  1.0
  La  La2  1  0.750  0.750  0.104  1.0
  La  La3  1  0.250  0.250  0.896  1.0
  Ti  Ti4  1  0.250  0.250  0.257  1.0
  Ti  Ti5  1  0.750  0.750  0.743  1.0
  O  O6  1  0.750  0.250  0.226  1.0
  O  O7  1  0.250  0.750  0.226  1.0
  O  O8  1  0.250  0.750  0.774  1.0
  O  O9  1  0.750  0.250  0.774  1.0
  O  O10  1  0.750  0.750  0.613  1.0
  O  O11  1  0.250  0.250  0.387  1.0
  O  O12  1  0.750  0.750  0.933  1.0
  O  O13  1  0.250  0.250  0.067  1.0
[/CIF]
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