The structure described by Nd2Ti2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Nd(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form corner-sharing ONd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.286
_cell_length_c   7.286
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.441
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.500  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.075  0.075  0.675  1.0
  O  O9  1  0.675  0.675  0.075  1.0
  O  O10  1  0.075  0.675  0.075  1.0
  O  O11  1  0.925  0.325  0.925  1.0
  O  O12  1  0.325  0.325  0.925  1.0
  O  O13  1  0.675  0.075  0.675  1.0
  O  O14  1  0.925  0.925  0.325  1.0
  O  O15  1  0.675  0.075  0.075  1.0
  O  O16  1  0.925  0.325  0.325  1.0
  O  O17  1  0.325  0.925  0.325  1.0
  O  O18  1  0.625  0.625  0.625  1.0
  O  O19  1  0.375  0.375  0.375  1.0
  O  O20  1  0.325  0.925  0.925  1.0
  O  O21  1  0.075  0.675  0.675  1.0
[/CIF]
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The structure described by Nd2Ti2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Nd(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form corner-sharing ONd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.286
_cell_length_c   7.286
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.441
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.500  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.075  0.075  0.675  1.0
  O  O9  1  0.675  0.675  0.075  1.0
  O  O10  1  0.075  0.675  0.075  1.0
  O  O11  1  0.925  0.325  0.925  1.0
  O  O12  1  0.325  0.325  0.925  1.0
  O  O13  1  0.675  0.075  0.675  1.0
  O  O14  1  0.925  0.925  0.325  1.0
  O  O15  1  0.675  0.075  0.075  1.0
  O  O16  1  0.925  0.325  0.325  1.0
  O  O17  1  0.325  0.925  0.325  1.0
  O  O18  1  0.625  0.625  0.625  1.0
  O  O19  1  0.375  0.375  0.375  1.0
  O  O20  1  0.325  0.925  0.925  1.0
  O  O21  1  0.075  0.675  0.675  1.0
[/CIF]
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