The material described by KLaTiO4 crystallizes in the orthorhombic Pbcm space group. K(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(4), and five equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(4), and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to five equivalent K(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KLaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.466
_cell_length_c   13.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   405.454
_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  0.750  0.994  0.591  1.0
  K  K1  1  0.250  0.006  0.409  1.0
  K  K2  1  0.750  0.494  0.409  1.0
  K  K3  1  0.250  0.506  0.591  1.0
  La  La4  1  0.750  0.490  0.105  1.0
  La  La5  1  0.250  0.510  0.895  1.0
  La  La6  1  0.750  0.990  0.895  1.0
  La  La7  1  0.250  0.010  0.105  1.0
  Ti  Ti8  1  0.750  0.998  0.260  1.0
  Ti  Ti9  1  0.250  0.002  0.740  1.0
  Ti  Ti10  1  0.750  0.498  0.740  1.0
  Ti  Ti11  1  0.250  0.502  0.260  1.0
  O  O12  1  0.750  0.031  0.067  1.0
  O  O13  1  0.250  0.969  0.933  1.0
  O  O14  1  0.750  0.531  0.933  1.0
  O  O15  1  0.250  0.469  0.067  1.0
  O  O16  1  0.500  0.250  0.232  1.0
  O  O17  1  0.500  0.750  0.768  1.0
  O  O18  1  0.000  0.750  0.768  1.0
  O  O19  1  0.000  0.250  0.232  1.0
  O  O20  1  0.750  0.491  0.611  1.0
  O  O21  1  0.250  0.509  0.389  1.0
  O  O22  1  0.750  0.991  0.389  1.0
  O  O23  1  0.250  0.009  0.611  1.0
  O  O24  1  0.500  0.250  0.776  1.0
  O  O25  1  0.500  0.750  0.224  1.0
  O  O26  1  0.000  0.750  0.224  1.0
  O  O27  1  0.000  0.250  0.776  1.0
[/CIF]
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The material described by KLaTiO4 crystallizes in the orthorhombic Pbcm space group. K(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(4), and five equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(4), and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to five equivalent K(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KLaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.466
_cell_length_c   13.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   405.454
_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  0.750  0.994  0.591  1.0
  K  K1  1  0.250  0.006  0.409  1.0
  K  K2  1  0.750  0.494  0.409  1.0
  K  K3  1  0.250  0.506  0.591  1.0
  La  La4  1  0.750  0.490  0.105  1.0
  La  La5  1  0.250  0.510  0.895  1.0
  La  La6  1  0.750  0.990  0.895  1.0
  La  La7  1  0.250  0.010  0.105  1.0
  Ti  Ti8  1  0.750  0.998  0.260  1.0
  Ti  Ti9  1  0.250  0.002  0.740  1.0
  Ti  Ti10  1  0.750  0.498  0.740  1.0
  Ti  Ti11  1  0.250  0.502  0.260  1.0
  O  O12  1  0.750  0.031  0.067  1.0
  O  O13  1  0.250  0.969  0.933  1.0
  O  O14  1  0.750  0.531  0.933  1.0
  O  O15  1  0.250  0.469  0.067  1.0
  O  O16  1  0.500  0.250  0.232  1.0
  O  O17  1  0.500  0.750  0.768  1.0
  O  O18  1  0.000  0.750  0.768  1.0
  O  O19  1  0.000  0.250  0.232  1.0
  O  O20  1  0.750  0.491  0.611  1.0
  O  O21  1  0.250  0.509  0.389  1.0
  O  O22  1  0.750  0.991  0.389  1.0
  O  O23  1  0.250  0.009  0.611  1.0
  O  O24  1  0.500  0.250  0.776  1.0
  O  O25  1  0.500  0.750  0.224  1.0
  O  O26  1  0.000  0.750  0.224  1.0
  O  O27  1  0.000  0.250  0.776  1.0
[/CIF]
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