The crystal structure described by Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one La(1), one Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one La(1), one Ti(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one La(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(3), one La(1), one Ti(2), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Na3LaTi2Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.927
_cell_length_b   7.780
_cell_length_c   11.041
_cell_angle_alpha   45.218
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.374
_cell_formula_units_Z   2
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  0.245  0.500  0.250  1.0
  Na  Na1  1  0.749  0.500  0.250  1.0
  Na  Na2  1  0.251  0.500  0.750  1.0
  Na  Na3  1  0.755  0.500  0.750  1.0
  Na  Na4  1  0.758  0.000  0.750  1.0
  Na  Na5  1  0.242  0.000  0.250  1.0
  La  La6  1  0.258  0.000  0.750  1.0
  La  La7  1  0.742  0.000  0.250  1.0
  Ti  Ti8  1  0.500  0.000  0.000  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  Ti  Ti10  1  0.000  0.500  0.500  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Nb  Nb12  1  0.500  0.500  0.500  1.0
  Nb  Nb13  1  0.500  0.500  0.000  1.0
  Nb  Nb14  1  0.000  0.000  0.000  1.0
  Nb  Nb15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.248  0.468  0.499  1.0
  O  O17  1  0.253  0.034  0.499  1.0
  O  O18  1  0.481  0.807  0.446  1.0
  O  O19  1  0.517  0.710  0.248  1.0
  O  O20  1  0.517  0.290  0.252  1.0
  O  O21  1  0.481  0.193  0.054  1.0
  O  O22  1  0.519  0.807  0.946  1.0
  O  O23  1  0.483  0.710  0.748  1.0
  O  O24  1  0.483  0.290  0.752  1.0
  O  O25  1  0.747  0.034  0.999  1.0
  O  O26  1  0.752  0.468  0.999  1.0
  O  O27  1  0.519  0.193  0.554  1.0
  O  O28  1  0.023  0.296  0.956  1.0
  O  O29  1  0.747  0.966  0.501  1.0
  O  O30  1  0.752  0.532  0.501  1.0
  O  O31  1  0.006  0.199  0.748  1.0
  O  O32  1  0.006  0.801  0.752  1.0
  O  O33  1  0.023  0.704  0.544  1.0
  O  O34  1  0.977  0.296  0.456  1.0
  O  O35  1  0.994  0.199  0.248  1.0
  O  O36  1  0.994  0.801  0.252  1.0
  O  O37  1  0.977  0.704  0.044  1.0
  O  O38  1  0.248  0.532  0.001  1.0
  O  O39  1  0.253  0.966  0.001  1.0
[/CIF]
.
The crystal structure described by Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one La(1), one Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one La(1), one Ti(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one La(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(3), one La(1), one Ti(2), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Na3LaTi2Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.927
_cell_length_b   7.780
_cell_length_c   11.041
_cell_angle_alpha   45.218
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.374
_cell_formula_units_Z   2
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  0.245  0.500  0.250  1.0
  Na  Na1  1  0.749  0.500  0.250  1.0
  Na  Na2  1  0.251  0.500  0.750  1.0
  Na  Na3  1  0.755  0.500  0.750  1.0
  Na  Na4  1  0.758  0.000  0.750  1.0
  Na  Na5  1  0.242  0.000  0.250  1.0
  La  La6  1  0.258  0.000  0.750  1.0
  La  La7  1  0.742  0.000  0.250  1.0
  Ti  Ti8  1  0.500  0.000  0.000  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  Ti  Ti10  1  0.000  0.500  0.500  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Nb  Nb12  1  0.500  0.500  0.500  1.0
  Nb  Nb13  1  0.500  0.500  0.000  1.0
  Nb  Nb14  1  0.000  0.000  0.000  1.0
  Nb  Nb15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.248  0.468  0.499  1.0
  O  O17  1  0.253  0.034  0.499  1.0
  O  O18  1  0.481  0.807  0.446  1.0
  O  O19  1  0.517  0.710  0.248  1.0
  O  O20  1  0.517  0.290  0.252  1.0
  O  O21  1  0.481  0.193  0.054  1.0
  O  O22  1  0.519  0.807  0.946  1.0
  O  O23  1  0.483  0.710  0.748  1.0
  O  O24  1  0.483  0.290  0.752  1.0
  O  O25  1  0.747  0.034  0.999  1.0
  O  O26  1  0.752  0.468  0.999  1.0
  O  O27  1  0.519  0.193  0.554  1.0
  O  O28  1  0.023  0.296  0.956  1.0
  O  O29  1  0.747  0.966  0.501  1.0
  O  O30  1  0.752  0.532  0.501  1.0
  O  O31  1  0.006  0.199  0.748  1.0
  O  O32  1  0.006  0.801  0.752  1.0
  O  O33  1  0.023  0.704  0.544  1.0
  O  O34  1  0.977  0.296  0.456  1.0
  O  O35  1  0.994  0.199  0.248  1.0
  O  O36  1  0.994  0.801  0.252  1.0
  O  O37  1  0.977  0.704  0.044  1.0
  O  O38  1  0.248  0.532  0.001  1.0
  O  O39  1  0.253  0.966  0.001  1.0
[/CIF]
.