The structure described by YTiO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to six equivalent O(1) atoms to form distorted YO6 octahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids and edges with six equivalent Y(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(1) is bonded to three equivalent Y(1) and one Ti(1) atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.522
_cell_length_b   3.522
_cell_length_c   12.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   130.099
_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
  Y  Y0  1  0.000  0.000  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.667  0.333  0.750  1.0
  Ti  Ti3  1  0.333  0.667  0.250  1.0
  O  O4  1  0.333  0.667  0.414  1.0
  O  O5  1  0.667  0.333  0.914  1.0
  O  O6  1  0.667  0.333  0.586  1.0
  O  O7  1  0.333  0.667  0.086  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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The structure described by YTiO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to six equivalent O(1) atoms to form distorted YO6 octahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids and edges with six equivalent Y(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(1) is bonded to three equivalent Y(1) and one Ti(1) atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.522
_cell_length_b   3.522
_cell_length_c   12.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   130.099
_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
  Y  Y0  1  0.000  0.000  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.667  0.333  0.750  1.0
  Ti  Ti3  1  0.333  0.667  0.250  1.0
  O  O4  1  0.333  0.667  0.414  1.0
  O  O5  1  0.667  0.333  0.914  1.0
  O  O6  1  0.667  0.333  0.586  1.0
  O  O7  1  0.333  0.667  0.086  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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