The compound described by YbTiO3Cl crystallizes in the monoclinic C2/m space group. Yb(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Yb(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Yb(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. is represented by the CIF card [CIF]
data_YbTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   10.232
_cell_angle_alpha   73.767
_cell_angle_beta   73.767
_cell_angle_gamma   43.351
_symmetry_Int_Tables_number   1
_cell_volume   185.224
_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
  Yb  Yb0  1  0.278  0.278  0.189  1.0
  Yb  Yb1  1  0.722  0.722  0.811  1.0
  Ti  Ti2  1  0.887  0.887  0.431  1.0
  Ti  Ti3  1  0.113  0.113  0.569  1.0
  Cl  Cl4  1  0.610  0.610  0.100  1.0
  Cl  Cl5  1  0.390  0.390  0.900  1.0
  O  O6  1  0.849  0.849  0.264  1.0
  O  O7  1  0.151  0.151  0.736  1.0
  O  O8  1  0.660  0.660  0.553  1.0
  O  O9  1  0.340  0.340  0.447  1.0
  O  O10  1  0.916  0.916  0.621  1.0
  O  O11  1  0.084  0.084  0.379  1.0
[/CIF]
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The compound described by YbTiO3Cl crystallizes in the monoclinic C2/m space group. Yb(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), and four equivalent Cl(1) atoms. Ti(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Yb(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(1) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Yb(1) and two equivalent Ti(1) atoms. Cl(1) is bonded to four equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. is represented by the CIF card [CIF]
data_YbTiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   10.232
_cell_angle_alpha   73.767
_cell_angle_beta   73.767
_cell_angle_gamma   43.351
_symmetry_Int_Tables_number   1
_cell_volume   185.224
_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
  Yb  Yb0  1  0.278  0.278  0.189  1.0
  Yb  Yb1  1  0.722  0.722  0.811  1.0
  Ti  Ti2  1  0.887  0.887  0.431  1.0
  Ti  Ti3  1  0.113  0.113  0.569  1.0
  Cl  Cl4  1  0.610  0.610  0.100  1.0
  Cl  Cl5  1  0.390  0.390  0.900  1.0
  O  O6  1  0.849  0.849  0.264  1.0
  O  O7  1  0.151  0.151  0.736  1.0
  O  O8  1  0.660  0.660  0.553  1.0
  O  O9  1  0.340  0.340  0.447  1.0
  O  O10  1  0.916  0.916  0.621  1.0
  O  O11  1  0.084  0.084  0.379  1.0
[/CIF]
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