The crystal structure described by La2Ti3NiO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Ni(1) is bonded to four equivalent O(2) atoms to form distorted corner-sharing NiO4 trigonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(1)La4Ti2 octahedra, corners with four equivalent O(4)La2Ti2 trigonal pyramids, edges with four equivalent O(1)La4Ti2 octahedra, and faces with two equivalent O(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(1)La4Ti2 octahedra, corners with four equivalent O(4)La2Ti2 trigonal pyramids, and faces with two equivalent O(1)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_La2Ti3NiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.653
_cell_length_b   13.653
_cell_length_c   13.653
_cell_angle_alpha   163.761
_cell_angle_beta   163.761
_cell_angle_gamma   23.044
_symmetry_Int_Tables_number   1
_cell_volume   198.970
_cell_formula_units_Z   1
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  0.581  0.581  0.000  1.0
  La  La1  1  0.419  0.419  0.000  1.0
  Ti  Ti2  1  0.841  0.841  0.000  1.0
  Ti  Ti3  1  0.159  0.159  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.927  0.927  0.000  1.0
  O  O7  1  0.073  0.073  0.000  1.0
  O  O8  1  0.773  0.773  0.000  1.0
  O  O9  1  0.227  0.227  0.000  1.0
  O  O10  1  0.356  0.856  0.500  1.0
  O  O11  1  0.859  0.359  0.500  1.0
  O  O12  1  0.641  0.141  0.500  1.0
  O  O13  1  0.144  0.644  0.500  1.0
  O  O14  1  0.499  0.999  0.500  1.0
  O  O15  1  0.001  0.501  0.500  1.0
[/CIF]
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The crystal structure described by La2Ti3NiO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Ni(1) is bonded to four equivalent O(2) atoms to form distorted corner-sharing NiO4 trigonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(1)La4Ti2 octahedra, corners with four equivalent O(4)La2Ti2 trigonal pyramids, edges with four equivalent O(1)La4Ti2 octahedra, and faces with two equivalent O(4)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(1)La4Ti2 octahedra, corners with four equivalent O(4)La2Ti2 trigonal pyramids, and faces with two equivalent O(1)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_La2Ti3NiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.653
_cell_length_b   13.653
_cell_length_c   13.653
_cell_angle_alpha   163.761
_cell_angle_beta   163.761
_cell_angle_gamma   23.044
_symmetry_Int_Tables_number   1
_cell_volume   198.970
_cell_formula_units_Z   1
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  0.581  0.581  0.000  1.0
  La  La1  1  0.419  0.419  0.000  1.0
  Ti  Ti2  1  0.841  0.841  0.000  1.0
  Ti  Ti3  1  0.159  0.159  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.927  0.927  0.000  1.0
  O  O7  1  0.073  0.073  0.000  1.0
  O  O8  1  0.773  0.773  0.000  1.0
  O  O9  1  0.227  0.227  0.000  1.0
  O  O10  1  0.356  0.856  0.500  1.0
  O  O11  1  0.859  0.359  0.500  1.0
  O  O12  1  0.641  0.141  0.500  1.0
  O  O13  1  0.144  0.644  0.500  1.0
  O  O14  1  0.499  0.999  0.500  1.0
  O  O15  1  0.001  0.501  0.500  1.0
[/CIF]
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