The material described by La4Ti3O12 crystallizes in the trigonal R-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_La4Ti3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.366
_cell_length_b   9.366
_cell_length_c   9.366
_cell_angle_alpha   34.802
_cell_angle_beta   34.802
_cell_angle_gamma   34.802
_symmetry_Int_Tables_number   1
_cell_volume   238.909
_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  0.134  0.134  0.134  1.0
  La  La1  1  0.866  0.866  0.866  1.0
  La  La2  1  0.287  0.287  0.287  1.0
  La  La3  1  0.713  0.713  0.713  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.424  0.424  0.424  1.0
  Ti  Ti6  1  0.576  0.576  0.576  1.0
  O  O7  1  0.698  0.553  0.117  1.0
  O  O8  1  0.553  0.117  0.698  1.0
  O  O9  1  0.117  0.698  0.553  1.0
  O  O10  1  0.302  0.447  0.883  1.0
  O  O11  1  0.447  0.883  0.302  1.0
  O  O12  1  0.883  0.302  0.447  1.0
  O  O13  1  0.857  0.728  0.291  1.0
  O  O14  1  0.709  0.143  0.272  1.0
  O  O15  1  0.272  0.709  0.143  1.0
  O  O16  1  0.143  0.272  0.709  1.0
  O  O17  1  0.291  0.857  0.728  1.0
  O  O18  1  0.728  0.291  0.857  1.0
[/CIF]
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The material described by La4Ti3O12 crystallizes in the trigonal R-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_La4Ti3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.366
_cell_length_b   9.366
_cell_length_c   9.366
_cell_angle_alpha   34.802
_cell_angle_beta   34.802
_cell_angle_gamma   34.802
_symmetry_Int_Tables_number   1
_cell_volume   238.909
_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  0.134  0.134  0.134  1.0
  La  La1  1  0.866  0.866  0.866  1.0
  La  La2  1  0.287  0.287  0.287  1.0
  La  La3  1  0.713  0.713  0.713  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.424  0.424  0.424  1.0
  Ti  Ti6  1  0.576  0.576  0.576  1.0
  O  O7  1  0.698  0.553  0.117  1.0
  O  O8  1  0.553  0.117  0.698  1.0
  O  O9  1  0.117  0.698  0.553  1.0
  O  O10  1  0.302  0.447  0.883  1.0
  O  O11  1  0.447  0.883  0.302  1.0
  O  O12  1  0.883  0.302  0.447  1.0
  O  O13  1  0.857  0.728  0.291  1.0
  O  O14  1  0.709  0.143  0.272  1.0
  O  O15  1  0.272  0.709  0.143  1.0
  O  O16  1  0.143  0.272  0.709  1.0
  O  O17  1  0.291  0.857  0.728  1.0
  O  O18  1  0.728  0.291  0.857  1.0
[/CIF]
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