The compound described by TbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(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 35-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TbTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.713
_cell_length_c   7.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.768
_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
  Tb  Tb0  1  0.021  0.930  0.750  1.0
  Tb  Tb1  1  0.479  0.430  0.750  1.0
  Tb  Tb2  1  0.521  0.570  0.250  1.0
  Tb  Tb3  1  0.979  0.070  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.118  0.457  0.250  1.0
  O  O9  1  0.192  0.199  0.558  1.0
  O  O10  1  0.192  0.199  0.942  1.0
  O  O11  1  0.308  0.699  0.942  1.0
  O  O12  1  0.308  0.699  0.558  1.0
  O  O13  1  0.382  0.957  0.250  1.0
  O  O14  1  0.618  0.043  0.750  1.0
  O  O15  1  0.692  0.301  0.058  1.0
  O  O16  1  0.692  0.301  0.442  1.0
  O  O17  1  0.808  0.801  0.058  1.0
  O  O18  1  0.808  0.801  0.442  1.0
  O  O19  1  0.882  0.543  0.750  1.0
[/CIF]
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The compound described by TbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(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 35-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TbTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   5.713
_cell_length_c   7.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.768
_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
  Tb  Tb0  1  0.021  0.930  0.750  1.0
  Tb  Tb1  1  0.479  0.430  0.750  1.0
  Tb  Tb2  1  0.521  0.570  0.250  1.0
  Tb  Tb3  1  0.979  0.070  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.118  0.457  0.250  1.0
  O  O9  1  0.192  0.199  0.558  1.0
  O  O10  1  0.192  0.199  0.942  1.0
  O  O11  1  0.308  0.699  0.942  1.0
  O  O12  1  0.308  0.699  0.558  1.0
  O  O13  1  0.382  0.957  0.250  1.0
  O  O14  1  0.618  0.043  0.750  1.0
  O  O15  1  0.692  0.301  0.058  1.0
  O  O16  1  0.692  0.301  0.442  1.0
  O  O17  1  0.808  0.801  0.058  1.0
  O  O18  1  0.808  0.801  0.442  1.0
  O  O19  1  0.882  0.543  0.750  1.0
[/CIF]
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