The compound described by La4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one La(2), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ti3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.712
_cell_length_c   7.971
_cell_angle_alpha   91.230
_cell_angle_beta   90.693
_cell_angle_gamma   90.516
_symmetry_Int_Tables_number   1
_cell_volume   253.778
_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  0.011  0.042  0.269  1.0
  La  La1  1  0.487  0.572  0.274  1.0
  La  La2  1  0.513  0.428  0.726  1.0
  La  La3  1  0.989  0.958  0.731  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.083  0.515  0.757  1.0
  O  O8  1  0.216  0.781  0.048  1.0
  O  O9  1  0.177  0.786  0.461  1.0
  O  O10  1  0.277  0.289  0.050  1.0
  O  O11  1  0.283  0.323  0.456  1.0
  O  O12  1  0.407  0.021  0.774  1.0
  O  O13  1  0.593  0.979  0.226  1.0
  O  O14  1  0.717  0.677  0.544  1.0
  O  O15  1  0.723  0.711  0.950  1.0
  O  O16  1  0.823  0.214  0.539  1.0
  O  O17  1  0.784  0.219  0.952  1.0
  O  O18  1  0.917  0.485  0.243  1.0
[/CIF]
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The compound described by La4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one La(2), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ti3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.712
_cell_length_c   7.971
_cell_angle_alpha   91.230
_cell_angle_beta   90.693
_cell_angle_gamma   90.516
_symmetry_Int_Tables_number   1
_cell_volume   253.778
_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  0.011  0.042  0.269  1.0
  La  La1  1  0.487  0.572  0.274  1.0
  La  La2  1  0.513  0.428  0.726  1.0
  La  La3  1  0.989  0.958  0.731  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.083  0.515  0.757  1.0
  O  O8  1  0.216  0.781  0.048  1.0
  O  O9  1  0.177  0.786  0.461  1.0
  O  O10  1  0.277  0.289  0.050  1.0
  O  O11  1  0.283  0.323  0.456  1.0
  O  O12  1  0.407  0.021  0.774  1.0
  O  O13  1  0.593  0.979  0.226  1.0
  O  O14  1  0.717  0.677  0.544  1.0
  O  O15  1  0.723  0.711  0.950  1.0
  O  O16  1  0.823  0.214  0.539  1.0
  O  O17  1  0.784  0.219  0.952  1.0
  O  O18  1  0.917  0.485  0.243  1.0
[/CIF]
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