The compound described by La3LiTi4O12 crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7439-93-2 atoms inside a La3Ti4O12 framework. In the La3Ti4O12 framework, there are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra,  a faceface with one La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. In the second La site, La(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one La(2), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.798
_cell_length_b   8.798
_cell_length_c   8.798
_cell_angle_alpha   143.189
_cell_angle_beta   143.189
_cell_angle_gamma   53.041
_symmetry_Int_Tables_number   1
_cell_volume   243.002
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  La  La1  1  0.748  0.748  0.000  1.0
  La  La2  1  0.252  0.252  0.000  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.877  0.377  0.500  1.0
  Ti  Ti5  1  0.377  0.877  0.500  1.0
  Ti  Ti6  1  0.123  0.623  0.500  1.0
  Ti  Ti7  1  0.623  0.123  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.627  0.117  0.000  1.0
  O  O11  1  0.117  0.627  0.000  1.0
  O  O12  1  0.883  0.373  0.000  1.0
  O  O13  1  0.373  0.883  0.000  1.0
  O  O14  1  0.117  0.117  0.490  1.0
  O  O15  1  0.627  0.627  0.510  1.0
  O  O16  1  0.373  0.373  0.490  1.0
  O  O17  1  0.883  0.883  0.510  1.0
  O  O18  1  0.750  0.250  0.500  1.0
  O  O19  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by La3LiTi4O12 crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7439-93-2 atoms inside a La3Ti4O12 framework. In the La3Ti4O12 framework, there are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra,  a faceface with one La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. In the second La site, La(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one La(2), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.798
_cell_length_b   8.798
_cell_length_c   8.798
_cell_angle_alpha   143.189
_cell_angle_beta   143.189
_cell_angle_gamma   53.041
_symmetry_Int_Tables_number   1
_cell_volume   243.002
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  La  La1  1  0.748  0.748  0.000  1.0
  La  La2  1  0.252  0.252  0.000  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.877  0.377  0.500  1.0
  Ti  Ti5  1  0.377  0.877  0.500  1.0
  Ti  Ti6  1  0.123  0.623  0.500  1.0
  Ti  Ti7  1  0.623  0.123  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.627  0.117  0.000  1.0
  O  O11  1  0.117  0.627  0.000  1.0
  O  O12  1  0.883  0.373  0.000  1.0
  O  O13  1  0.373  0.883  0.000  1.0
  O  O14  1  0.117  0.117  0.490  1.0
  O  O15  1  0.627  0.627  0.510  1.0
  O  O16  1  0.373  0.373  0.490  1.0
  O  O17  1  0.883  0.883  0.510  1.0
  O  O18  1  0.750  0.250  0.500  1.0
  O  O19  1  0.250  0.750  0.500  1.0
[/CIF]
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