The compound described by LiLaTi4O12 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. La(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-32°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted square co-planar geometry to two equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.441
_symmetry_Int_Tables_number   1
_cell_volume   229.374
_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  0.981  0.019  0.000  1.0
  La  La1  1  0.525  0.475  0.500  1.0
  Ti  Ti2  1  0.491  0.989  0.227  1.0
  Ti  Ti3  1  0.491  0.989  0.773  1.0
  Ti  Ti4  1  0.011  0.509  0.773  1.0
  Ti  Ti5  1  0.011  0.509  0.227  1.0
  O  O6  1  0.291  0.290  0.261  1.0
  O  O7  1  0.710  0.709  0.261  1.0
  O  O8  1  0.710  0.709  0.739  1.0
  O  O9  1  0.291  0.290  0.739  1.0
  O  O10  1  0.200  0.800  0.198  1.0
  O  O11  1  0.771  0.229  0.291  1.0
  O  O12  1  0.771  0.229  0.709  1.0
  O  O13  1  0.200  0.800  0.802  1.0
  O  O14  1  0.579  0.027  0.000  1.0
  O  O15  1  0.467  0.963  0.500  1.0
  O  O16  1  0.973  0.421  0.000  1.0
  O  O17  1  0.037  0.533  0.500  1.0
[/CIF]
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The compound described by LiLaTi4O12 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. La(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-32°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted square co-planar geometry to two equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.441
_symmetry_Int_Tables_number   1
_cell_volume   229.374
_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  0.981  0.019  0.000  1.0
  La  La1  1  0.525  0.475  0.500  1.0
  Ti  Ti2  1  0.491  0.989  0.227  1.0
  Ti  Ti3  1  0.491  0.989  0.773  1.0
  Ti  Ti4  1  0.011  0.509  0.773  1.0
  Ti  Ti5  1  0.011  0.509  0.227  1.0
  O  O6  1  0.291  0.290  0.261  1.0
  O  O7  1  0.710  0.709  0.261  1.0
  O  O8  1  0.710  0.709  0.739  1.0
  O  O9  1  0.291  0.290  0.739  1.0
  O  O10  1  0.200  0.800  0.198  1.0
  O  O11  1  0.771  0.229  0.291  1.0
  O  O12  1  0.771  0.229  0.709  1.0
  O  O13  1  0.200  0.800  0.802  1.0
  O  O14  1  0.579  0.027  0.000  1.0
  O  O15  1  0.467  0.963  0.500  1.0
  O  O16  1  0.973  0.421  0.000  1.0
  O  O17  1  0.037  0.533  0.500  1.0
[/CIF]
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