The compound described by La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms to form distorted OLiLa3Ti2 octahedra that share corners with two equivalent O(3)LiLa3Ti2 octahedra, corners with four equivalent O(4)La3Ti2 square pyramids, edges with two equivalent O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with four equivalent O(3)LiLa3Ti2 octahedra, corners with three equivalent O(4)La3Ti2 square pyramids,  an edgeedge with one O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles range from 1-87°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.570
_cell_length_b   5.570
_cell_length_c   7.832
_cell_angle_alpha   89.537
_cell_angle_beta   89.537
_cell_angle_gamma   88.893
_symmetry_Int_Tables_number   1
_cell_volume   242.921
_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  0.829  0.829  0.576  1.0
  La  La1  1  0.253  0.253  0.003  1.0
  La  La2  1  0.254  0.254  0.502  1.0
  La  La3  1  0.750  0.750  0.013  1.0
  Ti  Ti4  1  0.259  0.750  0.748  1.0
  Ti  Ti5  1  0.249  0.748  0.259  1.0
  Ti  Ti6  1  0.750  0.259  0.748  1.0
  Ti  Ti7  1  0.748  0.249  0.259  1.0
  O  O8  1  0.000  0.000  0.804  1.0
  O  O9  1  0.997  0.997  0.193  1.0
  O  O10  1  0.002  0.500  0.757  1.0
  O  O11  1  0.008  0.487  0.241  1.0
  O  O12  1  0.188  0.802  0.503  1.0
  O  O13  1  0.304  0.699  0.002  1.0
  O  O14  1  0.500  0.002  0.757  1.0
  O  O15  1  0.487  0.008  0.241  1.0
  O  O16  1  0.492  0.492  0.705  1.0
  O  O17  1  0.493  0.493  0.295  1.0
  O  O18  1  0.699  0.304  0.002  1.0
  O  O19  1  0.802  0.188  0.503  1.0
[/CIF]
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The compound described by La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms to form distorted OLiLa3Ti2 octahedra that share corners with two equivalent O(3)LiLa3Ti2 octahedra, corners with four equivalent O(4)La3Ti2 square pyramids, edges with two equivalent O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with four equivalent O(3)LiLa3Ti2 octahedra, corners with three equivalent O(4)La3Ti2 square pyramids,  an edgeedge with one O(3)LiLa3Ti2 octahedra, and  an edgeedge with one O(4)La3Ti2 square pyramid. The corner-sharing octahedral tilt angles range from 1-87°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.570
_cell_length_b   5.570
_cell_length_c   7.832
_cell_angle_alpha   89.537
_cell_angle_beta   89.537
_cell_angle_gamma   88.893
_symmetry_Int_Tables_number   1
_cell_volume   242.921
_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  0.829  0.829  0.576  1.0
  La  La1  1  0.253  0.253  0.003  1.0
  La  La2  1  0.254  0.254  0.502  1.0
  La  La3  1  0.750  0.750  0.013  1.0
  Ti  Ti4  1  0.259  0.750  0.748  1.0
  Ti  Ti5  1  0.249  0.748  0.259  1.0
  Ti  Ti6  1  0.750  0.259  0.748  1.0
  Ti  Ti7  1  0.748  0.249  0.259  1.0
  O  O8  1  0.000  0.000  0.804  1.0
  O  O9  1  0.997  0.997  0.193  1.0
  O  O10  1  0.002  0.500  0.757  1.0
  O  O11  1  0.008  0.487  0.241  1.0
  O  O12  1  0.188  0.802  0.503  1.0
  O  O13  1  0.304  0.699  0.002  1.0
  O  O14  1  0.500  0.002  0.757  1.0
  O  O15  1  0.487  0.008  0.241  1.0
  O  O16  1  0.492  0.492  0.705  1.0
  O  O17  1  0.493  0.493  0.295  1.0
  O  O18  1  0.699  0.304  0.002  1.0
  O  O19  1  0.802  0.188  0.503  1.0
[/CIF]
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