The structure described by LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. Ni(1) is bonded to four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NiO4 trigonal pyramids. There are three 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 5-coordinate geometry to one Ti(1) and four equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaTiNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.832
_cell_length_b   3.832
_cell_length_c   12.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.718
_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
  La  La0  1  0.750  0.750  0.116  1.0
  La  La1  1  0.250  0.250  0.884  1.0
  Ti  Ti2  1  0.750  0.750  0.712  1.0
  Ti  Ti3  1  0.250  0.250  0.288  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
  Ni  Ni5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.750  0.750  0.924  1.0
  O  O7  1  0.250  0.250  0.076  1.0
  O  O8  1  0.750  0.750  0.562  1.0
  O  O9  1  0.250  0.250  0.438  1.0
  O  O10  1  0.750  0.250  0.750  1.0
  O  O11  1  0.250  0.750  0.750  1.0
  O  O12  1  0.250  0.750  0.250  1.0
  O  O13  1  0.750  0.250  0.250  1.0
[/CIF]
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The structure described by LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. Ni(1) is bonded to four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NiO4 trigonal pyramids. There are three 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 5-coordinate geometry to one Ti(1) and four equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaTiNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.832
_cell_length_b   3.832
_cell_length_c   12.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.718
_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
  La  La0  1  0.750  0.750  0.116  1.0
  La  La1  1  0.250  0.250  0.884  1.0
  Ti  Ti2  1  0.750  0.750  0.712  1.0
  Ti  Ti3  1  0.250  0.250  0.288  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
  Ni  Ni5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.750  0.750  0.924  1.0
  O  O7  1  0.250  0.250  0.076  1.0
  O  O8  1  0.750  0.750  0.562  1.0
  O  O9  1  0.250  0.250  0.438  1.0
  O  O10  1  0.750  0.250  0.750  1.0
  O  O11  1  0.250  0.750  0.750  1.0
  O  O12  1  0.250  0.750  0.250  1.0
  O  O13  1  0.750  0.250  0.250  1.0
[/CIF]
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