The compound described by Na3NdTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), one O(7), one O(9), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. Nd(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom 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 22-26°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom 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 23-27°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom 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 22-26°. In the second Nb site, Nb(2) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom 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 23-27°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), one Ti(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one Nd(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), one Nd(1), one Ti(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Nd(1), one Ti(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Nd(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Nd(1), one Ti(1), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Nd(1), one Ti(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Nd(1), one Ti(2), and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Nd(1), one Ti(2), and one Nb(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.602
_cell_length_c   7.846
_cell_angle_alpha   89.897
_cell_angle_beta   89.953
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   242.297
_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  0.495  0.515  0.749  1.0
  Na  Na1  1  0.003  0.012  0.750  1.0
  Na  Na2  1  0.506  0.473  0.250  1.0
  Nd  Nd3  1  0.995  0.952  0.250  1.0
  Ti  Ti4  1  0.496  0.982  0.008  1.0
  Ti  Ti5  1  0.007  0.479  0.493  1.0
  Nb  Nb6  1  0.498  0.990  0.514  1.0
  Nb  Nb7  1  0.004  0.481  0.985  1.0
  O  O8  1  0.566  0.986  0.754  1.0
  O  O9  1  0.925  0.496  0.747  1.0
  O  O10  1  0.423  0.022  0.246  1.0
  O  O11  1  0.069  0.520  0.254  1.0
  O  O12  1  0.210  0.799  0.977  1.0
  O  O13  1  0.282  0.294  0.533  1.0
  O  O14  1  0.791  0.221  0.456  1.0
  O  O15  1  0.722  0.736  0.047  1.0
  O  O16  1  0.788  0.218  0.044  1.0
  O  O17  1  0.725  0.735  0.453  1.0
  O  O18  1  0.208  0.797  0.524  1.0
  O  O19  1  0.287  0.291  0.964  1.0
[/CIF]
.
The compound described by Na3NdTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), one O(7), one O(9), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. Nd(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom 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 22-26°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom 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 23-27°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom 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 22-26°. In the second Nb site, Nb(2) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom 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 23-27°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), one Ti(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), one Nd(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), one Nd(1), one Ti(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Nd(1), one Ti(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Nd(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Nd(1), one Ti(1), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Nd(1), one Ti(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Nd(1), one Ti(2), and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Nd(1), one Ti(2), and one Nb(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3NdTi2Nb2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.602
_cell_length_c   7.846
_cell_angle_alpha   89.897
_cell_angle_beta   89.953
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   242.297
_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  0.495  0.515  0.749  1.0
  Na  Na1  1  0.003  0.012  0.750  1.0
  Na  Na2  1  0.506  0.473  0.250  1.0
  Nd  Nd3  1  0.995  0.952  0.250  1.0
  Ti  Ti4  1  0.496  0.982  0.008  1.0
  Ti  Ti5  1  0.007  0.479  0.493  1.0
  Nb  Nb6  1  0.498  0.990  0.514  1.0
  Nb  Nb7  1  0.004  0.481  0.985  1.0
  O  O8  1  0.566  0.986  0.754  1.0
  O  O9  1  0.925  0.496  0.747  1.0
  O  O10  1  0.423  0.022  0.246  1.0
  O  O11  1  0.069  0.520  0.254  1.0
  O  O12  1  0.210  0.799  0.977  1.0
  O  O13  1  0.282  0.294  0.533  1.0
  O  O14  1  0.791  0.221  0.456  1.0
  O  O15  1  0.722  0.736  0.047  1.0
  O  O16  1  0.788  0.218  0.044  1.0
  O  O17  1  0.725  0.735  0.453  1.0
  O  O18  1  0.208  0.797  0.524  1.0
  O  O19  1  0.287  0.291  0.964  1.0
[/CIF]
.