The compound described by YbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(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 are 29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Yb(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_YbTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   5.420
_cell_length_c   7.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.003
_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
  Yb  Yb0  1  0.987  0.447  0.750  1.0
  Yb  Yb1  1  0.513  0.947  0.750  1.0
  Yb  Yb2  1  0.487  0.053  0.250  1.0
  Yb  Yb3  1  0.013  0.553  0.250  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  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.089  0.024  0.750  1.0
  O  O9  1  0.204  0.295  0.047  1.0
  O  O10  1  0.204  0.295  0.453  1.0
  O  O11  1  0.296  0.795  0.453  1.0
  O  O12  1  0.296  0.795  0.047  1.0
  O  O13  1  0.411  0.524  0.750  1.0
  O  O14  1  0.589  0.476  0.250  1.0
  O  O15  1  0.704  0.205  0.953  1.0
  O  O16  1  0.704  0.205  0.547  1.0
  O  O17  1  0.796  0.705  0.547  1.0
  O  O18  1  0.796  0.705  0.953  1.0
  O  O19  1  0.911  0.976  0.250  1.0
[/CIF]
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The compound described by YbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(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 are 29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Yb(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_YbTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   5.420
_cell_length_c   7.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.003
_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
  Yb  Yb0  1  0.987  0.447  0.750  1.0
  Yb  Yb1  1  0.513  0.947  0.750  1.0
  Yb  Yb2  1  0.487  0.053  0.250  1.0
  Yb  Yb3  1  0.013  0.553  0.250  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  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.089  0.024  0.750  1.0
  O  O9  1  0.204  0.295  0.047  1.0
  O  O10  1  0.204  0.295  0.453  1.0
  O  O11  1  0.296  0.795  0.453  1.0
  O  O12  1  0.296  0.795  0.047  1.0
  O  O13  1  0.411  0.524  0.750  1.0
  O  O14  1  0.589  0.476  0.250  1.0
  O  O15  1  0.704  0.205  0.953  1.0
  O  O16  1  0.704  0.205  0.547  1.0
  O  O17  1  0.796  0.705  0.547  1.0
  O  O18  1  0.796  0.705  0.953  1.0
  O  O19  1  0.911  0.976  0.250  1.0
[/CIF]
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