The material structure described by NaNd3Ti3MnO12 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(12), one O(2), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(5), one O(7), one O(8), and one O(9) atom. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(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 corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. 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 Mn(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third Ti site, Ti(3) 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 Ti(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. Mn(1) 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 MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ti(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Ti(3), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Nd(2), one Nd(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(3), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(2), one Ti(3), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(3), one Ti(3), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Nd(2), one Nd(3), one Ti(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNd3Ti3MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.657
_cell_length_c   7.886
_cell_angle_alpha   89.875
_cell_angle_beta   89.761
_cell_angle_gamma   89.878
_symmetry_Int_Tables_number   1
_cell_volume   245.305
_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  0.497  0.482  0.250  1.0
  Nd  Nd1  1  0.017  0.950  0.242  1.0
  Nd  Nd2  1  0.513  0.551  0.763  1.0
  Nd  Nd3  1  0.989  0.051  0.755  1.0
  Ti  Ti4  1  0.498  0.021  0.504  1.0
  Ti  Ti5  1  0.010  0.512  0.491  1.0
  Ti  Ti6  1  0.504  0.004  0.016  1.0
  Mn  Mn7  1  0.004  0.496  0.007  1.0
  O  O8  1  0.587  0.023  0.254  1.0
  O  O9  1  0.916  0.518  0.267  1.0
  O  O10  1  0.414  0.972  0.739  1.0
  O  O11  1  0.094  0.472  0.734  1.0
  O  O12  1  0.785  0.804  0.953  1.0
  O  O13  1  0.708  0.273  0.556  1.0
  O  O14  1  0.204  0.197  0.460  1.0
  O  O15  1  0.311  0.721  0.039  1.0
  O  O16  1  0.205  0.177  0.030  1.0
  O  O17  1  0.270  0.724  0.453  1.0
  O  O18  1  0.776  0.781  0.549  1.0
  O  O19  1  0.699  0.272  0.939  1.0
[/CIF]
.
The material structure described by NaNd3Ti3MnO12 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(12), one O(2), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(5), one O(7), one O(8), and one O(9) atom. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(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 corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. 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 Mn(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third Ti site, Ti(3) 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 Ti(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. Mn(1) 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 MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ti(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Ti(3), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Nd(2), one Nd(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(3), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(2), one Ti(3), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Nd(1), one Nd(3), one Ti(3), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Nd(1), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Nd(2), one Nd(3), one Ti(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNd3Ti3MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.657
_cell_length_c   7.886
_cell_angle_alpha   89.875
_cell_angle_beta   89.761
_cell_angle_gamma   89.878
_symmetry_Int_Tables_number   1
_cell_volume   245.305
_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  0.497  0.482  0.250  1.0
  Nd  Nd1  1  0.017  0.950  0.242  1.0
  Nd  Nd2  1  0.513  0.551  0.763  1.0
  Nd  Nd3  1  0.989  0.051  0.755  1.0
  Ti  Ti4  1  0.498  0.021  0.504  1.0
  Ti  Ti5  1  0.010  0.512  0.491  1.0
  Ti  Ti6  1  0.504  0.004  0.016  1.0
  Mn  Mn7  1  0.004  0.496  0.007  1.0
  O  O8  1  0.587  0.023  0.254  1.0
  O  O9  1  0.916  0.518  0.267  1.0
  O  O10  1  0.414  0.972  0.739  1.0
  O  O11  1  0.094  0.472  0.734  1.0
  O  O12  1  0.785  0.804  0.953  1.0
  O  O13  1  0.708  0.273  0.556  1.0
  O  O14  1  0.204  0.197  0.460  1.0
  O  O15  1  0.311  0.721  0.039  1.0
  O  O16  1  0.205  0.177  0.030  1.0
  O  O17  1  0.270  0.724  0.453  1.0
  O  O18  1  0.776  0.781  0.549  1.0
  O  O19  1  0.699  0.272  0.939  1.0
[/CIF]
.