The compound described by Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Yb site, Yb(2) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form YbO8 hexagonal bipyramids that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-43°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OYb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Yb(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Yb(2) and two equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_Yb3Ti3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.878
_cell_length_b   6.878
_cell_length_c   6.648
_cell_angle_alpha   65.063
_cell_angle_beta   65.063
_cell_angle_gamma   63.710
_symmetry_Int_Tables_number   1
_cell_volume   244.790
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Yb  Yb1  1  0.500  0.000  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.922  0.322  0.323  1.0
  O  O7  1  0.322  0.922  0.323  1.0
  O  O8  1  0.633  0.156  0.097  1.0
  O  O9  1  0.156  0.633  0.097  1.0
  O  O10  1  0.104  0.104  0.664  1.0
  O  O11  1  0.720  0.720  0.095  1.0
  O  O12  1  0.896  0.896  0.336  1.0
  O  O13  1  0.379  0.379  0.321  1.0
  O  O14  1  0.678  0.078  0.677  1.0
  O  O15  1  0.078  0.678  0.677  1.0
  O  O16  1  0.280  0.280  0.905  1.0
  O  O17  1  0.621  0.621  0.679  1.0
  O  O18  1  0.844  0.367  0.903  1.0
  O  O19  1  0.367  0.844  0.903  1.0
[/CIF]
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The compound described by Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Yb site, Yb(2) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form YbO8 hexagonal bipyramids that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-43°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Yb(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OYb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Yb(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Yb(2) and two equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_Yb3Ti3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.878
_cell_length_b   6.878
_cell_length_c   6.648
_cell_angle_alpha   65.063
_cell_angle_beta   65.063
_cell_angle_gamma   63.710
_symmetry_Int_Tables_number   1
_cell_volume   244.790
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Yb  Yb1  1  0.500  0.000  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.922  0.322  0.323  1.0
  O  O7  1  0.322  0.922  0.323  1.0
  O  O8  1  0.633  0.156  0.097  1.0
  O  O9  1  0.156  0.633  0.097  1.0
  O  O10  1  0.104  0.104  0.664  1.0
  O  O11  1  0.720  0.720  0.095  1.0
  O  O12  1  0.896  0.896  0.336  1.0
  O  O13  1  0.379  0.379  0.321  1.0
  O  O14  1  0.678  0.078  0.677  1.0
  O  O15  1  0.078  0.678  0.677  1.0
  O  O16  1  0.280  0.280  0.905  1.0
  O  O17  1  0.621  0.621  0.679  1.0
  O  O18  1  0.844  0.367  0.903  1.0
  O  O19  1  0.367  0.844  0.903  1.0
[/CIF]
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