The material structure described by GdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OGd2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_GdTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.706
_cell_length_c   7.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.231
_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
  Gd  Gd0  1  0.982  0.069  0.250  1.0
  Gd  Gd1  1  0.482  0.431  0.750  1.0
  Gd  Gd2  1  0.518  0.569  0.250  1.0
  Gd  Gd3  1  0.018  0.931  0.750  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.105  0.468  0.250  1.0
  O  O9  1  0.605  0.032  0.750  1.0
  O  O10  1  0.395  0.968  0.250  1.0
  O  O11  1  0.895  0.532  0.750  1.0
  O  O12  1  0.695  0.300  0.053  1.0
  O  O13  1  0.195  0.200  0.947  1.0
  O  O14  1  0.805  0.800  0.447  1.0
  O  O15  1  0.305  0.700  0.553  1.0
  O  O16  1  0.305  0.700  0.947  1.0
  O  O17  1  0.805  0.800  0.053  1.0
  O  O18  1  0.195  0.200  0.553  1.0
  O  O19  1  0.695  0.300  0.447  1.0
[/CIF]
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The material structure described by GdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OGd2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_GdTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.706
_cell_length_c   7.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.231
_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
  Gd  Gd0  1  0.982  0.069  0.250  1.0
  Gd  Gd1  1  0.482  0.431  0.750  1.0
  Gd  Gd2  1  0.518  0.569  0.250  1.0
  Gd  Gd3  1  0.018  0.931  0.750  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.105  0.468  0.250  1.0
  O  O9  1  0.605  0.032  0.750  1.0
  O  O10  1  0.395  0.968  0.250  1.0
  O  O11  1  0.895  0.532  0.750  1.0
  O  O12  1  0.695  0.300  0.053  1.0
  O  O13  1  0.195  0.200  0.947  1.0
  O  O14  1  0.805  0.800  0.447  1.0
  O  O15  1  0.305  0.700  0.553  1.0
  O  O16  1  0.305  0.700  0.947  1.0
  O  O17  1  0.805  0.800  0.053  1.0
  O  O18  1  0.195  0.200  0.553  1.0
  O  O19  1  0.695  0.300  0.447  1.0
[/CIF]
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