The material structure described by NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.736
_cell_length_c   7.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.048
_cell_formula_units_Z   4
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  0.015  0.939  0.750  1.0
  Nd  Nd1  1  0.515  0.561  0.250  1.0
  Nd  Nd2  1  0.485  0.439  0.750  1.0
  Nd  Nd3  1  0.985  0.061  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  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  0.701  0.296  0.452  1.0
  O  O9  1  0.201  0.204  0.548  1.0
  O  O10  1  0.799  0.796  0.048  1.0
  O  O11  1  0.299  0.704  0.952  1.0
  O  O12  1  0.299  0.704  0.548  1.0
  O  O13  1  0.799  0.796  0.452  1.0
  O  O14  1  0.201  0.204  0.952  1.0
  O  O15  1  0.701  0.296  0.048  1.0
  O  O16  1  0.094  0.473  0.250  1.0
  O  O17  1  0.594  0.027  0.750  1.0
  O  O18  1  0.406  0.973  0.250  1.0
  O  O19  1  0.906  0.527  0.750  1.0
[/CIF]
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The material structure described by NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.736
_cell_length_c   7.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.048
_cell_formula_units_Z   4
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  0.015  0.939  0.750  1.0
  Nd  Nd1  1  0.515  0.561  0.250  1.0
  Nd  Nd2  1  0.485  0.439  0.750  1.0
  Nd  Nd3  1  0.985  0.061  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  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  0.701  0.296  0.452  1.0
  O  O9  1  0.201  0.204  0.548  1.0
  O  O10  1  0.799  0.796  0.048  1.0
  O  O11  1  0.299  0.704  0.952  1.0
  O  O12  1  0.299  0.704  0.548  1.0
  O  O13  1  0.799  0.796  0.452  1.0
  O  O14  1  0.201  0.204  0.952  1.0
  O  O15  1  0.701  0.296  0.048  1.0
  O  O16  1  0.094  0.473  0.250  1.0
  O  O17  1  0.594  0.027  0.750  1.0
  O  O18  1  0.406  0.973  0.250  1.0
  O  O19  1  0.906  0.527  0.750  1.0
[/CIF]
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