The crystal structure described by NaLiLa2Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(2), one O(5), and one O(8) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(11), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(2), and two equivalent O(7) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-25°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-25°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent La(2), one Ti(1), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted square pyramidal geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(1), and one Ti(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. is represented by the CIF file [CIF]
data_NaLiLa2Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.490
_cell_length_b   5.493
_cell_length_c   8.006
_cell_angle_alpha   90.104
_cell_angle_beta   90.219
_cell_angle_gamma   90.075
_symmetry_Int_Tables_number   1
_cell_volume   241.447
_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
  Na  Na0  1  0.511  0.989  0.812  1.0
  Li  Li1  1  0.485  0.996  0.383  1.0
  La  La2  1  0.000  0.494  0.773  1.0
  La  La3  1  0.997  0.498  0.265  1.0
  Ti  Ti4  1  0.003  0.997  0.024  1.0
  Ti  Ti5  1  0.494  0.497  0.021  1.0
  Ti  Ti6  1  0.502  0.499  0.518  1.0
  Ti  Ti7  1  0.994  0.999  0.520  1.0
  O  O8  1  0.252  0.758  0.519  1.0
  O  O9  1  0.060  0.001  0.248  1.0
  O  O10  1  0.255  0.251  0.967  1.0
  O  O11  1  0.781  0.277  0.020  1.0
  O  O12  1  0.226  0.273  0.519  1.0
  O  O13  1  0.553  0.500  0.745  1.0
  O  O14  1  0.447  0.500  0.247  1.0
  O  O15  1  0.761  0.738  0.468  1.0
  O  O16  1  0.235  0.730  0.971  1.0
  O  O17  1  0.757  0.750  0.019  1.0
  O  O18  1  0.946  0.004  0.745  1.0
  O  O19  1  0.741  0.247  0.465  1.0
[/CIF]
.
The crystal structure described by NaLiLa2Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(2), one O(5), and one O(8) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(11), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(2), and two equivalent O(7) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-25°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-25°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent La(2), one Ti(1), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted square pyramidal geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(1), and one Ti(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(3), and one Ti(4) atom. is represented by the CIF file [CIF]
data_NaLiLa2Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.490
_cell_length_b   5.493
_cell_length_c   8.006
_cell_angle_alpha   90.104
_cell_angle_beta   90.219
_cell_angle_gamma   90.075
_symmetry_Int_Tables_number   1
_cell_volume   241.447
_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
  Na  Na0  1  0.511  0.989  0.812  1.0
  Li  Li1  1  0.485  0.996  0.383  1.0
  La  La2  1  0.000  0.494  0.773  1.0
  La  La3  1  0.997  0.498  0.265  1.0
  Ti  Ti4  1  0.003  0.997  0.024  1.0
  Ti  Ti5  1  0.494  0.497  0.021  1.0
  Ti  Ti6  1  0.502  0.499  0.518  1.0
  Ti  Ti7  1  0.994  0.999  0.520  1.0
  O  O8  1  0.252  0.758  0.519  1.0
  O  O9  1  0.060  0.001  0.248  1.0
  O  O10  1  0.255  0.251  0.967  1.0
  O  O11  1  0.781  0.277  0.020  1.0
  O  O12  1  0.226  0.273  0.519  1.0
  O  O13  1  0.553  0.500  0.745  1.0
  O  O14  1  0.447  0.500  0.247  1.0
  O  O15  1  0.761  0.738  0.468  1.0
  O  O16  1  0.235  0.730  0.971  1.0
  O  O17  1  0.757  0.750  0.019  1.0
  O  O18  1  0.946  0.004  0.745  1.0
  O  O19  1  0.741  0.247  0.465  1.0
[/CIF]
.