The crystal structure described by Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) 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 11-30°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing ONd3Ti2 square pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(3) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Nd3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.522
_cell_length_b   5.522
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.096
_symmetry_Int_Tables_number   1
_cell_volume   236.391
_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
  Nd  Nd0  1  0.258  0.742  0.000  1.0
  Nd  Nd1  1  0.750  0.250  0.000  1.0
  Nd  Nd2  1  0.254  0.746  0.500  1.0
  Ti  Ti3  1  0.251  0.249  0.743  1.0
  Ti  Ti4  1  0.751  0.749  0.743  1.0
  Ti  Ti5  1  0.751  0.749  0.257  1.0
  Ti  Ti6  1  0.251  0.249  0.257  1.0
  O  O7  1  0.490  0.991  0.765  1.0
  O  O8  1  0.009  0.510  0.235  1.0
  O  O9  1  0.490  0.991  0.235  1.0
  O  O10  1  0.009  0.510  0.765  1.0
  O  O11  1  0.483  0.517  0.710  1.0
  O  O12  1  0.483  0.517  0.290  1.0
  O  O13  1  0.214  0.193  0.500  1.0
  O  O14  1  0.807  0.786  0.500  1.0
  O  O15  1  0.999  0.001  0.810  1.0
  O  O16  1  0.999  0.001  0.190  1.0
  O  O17  1  0.309  0.301  0.000  1.0
  O  O18  1  0.699  0.691  0.000  1.0
[/CIF]
.
The crystal structure described by Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) 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 11-30°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing ONd3Ti2 square pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(3) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Nd3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.522
_cell_length_b   5.522
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.096
_symmetry_Int_Tables_number   1
_cell_volume   236.391
_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
  Nd  Nd0  1  0.258  0.742  0.000  1.0
  Nd  Nd1  1  0.750  0.250  0.000  1.0
  Nd  Nd2  1  0.254  0.746  0.500  1.0
  Ti  Ti3  1  0.251  0.249  0.743  1.0
  Ti  Ti4  1  0.751  0.749  0.743  1.0
  Ti  Ti5  1  0.751  0.749  0.257  1.0
  Ti  Ti6  1  0.251  0.249  0.257  1.0
  O  O7  1  0.490  0.991  0.765  1.0
  O  O8  1  0.009  0.510  0.235  1.0
  O  O9  1  0.490  0.991  0.235  1.0
  O  O10  1  0.009  0.510  0.765  1.0
  O  O11  1  0.483  0.517  0.710  1.0
  O  O12  1  0.483  0.517  0.290  1.0
  O  O13  1  0.214  0.193  0.500  1.0
  O  O14  1  0.807  0.786  0.500  1.0
  O  O15  1  0.999  0.001  0.810  1.0
  O  O16  1  0.999  0.001  0.190  1.0
  O  O17  1  0.309  0.301  0.000  1.0
  O  O18  1  0.699  0.691  0.000  1.0
[/CIF]
.