The structure described by Yb2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YbO6 octahedra that share corners with three equivalent Ti(1)O5 trigonal bipyramids, corners with three equivalent Cu(1)O5 trigonal bipyramids, and edges with six equivalent Yb(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form TiO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. Cu(1) is bonded to two equivalent O(2) and three equivalent O(4) atoms to form CuO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Yb(1) and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share corners with three equivalent O(2)Yb3Cu tetrahedra, corners with seven equivalent O(1)Yb3Ti tetrahedra, and edges with three equivalent O(2)Yb3Cu tetrahedra. In the second O site, O(2) is bonded to three equivalent Yb(1) and one Cu(1) atom to form OYb3Cu tetrahedra that share corners with three equivalent O(1)Yb3Ti tetrahedra, corners with seven equivalent O(2)Yb3Cu tetrahedra, and edges with three equivalent O(1)Yb3Ti tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Yb2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.513
_cell_length_b   3.513
_cell_length_c   11.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.604
_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  0.667  0.333  0.743  1.0
  Yb  Yb1  1  0.667  0.333  0.257  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.333  0.667  0.500  1.0
  O  O4  1  0.000  0.000  0.842  1.0
  O  O5  1  0.333  0.667  0.346  1.0
  O  O6  1  0.667  0.333  0.000  1.0
  O  O7  1  0.667  0.333  0.500  1.0
  O  O8  1  0.333  0.667  0.654  1.0
  O  O9  1  0.000  0.000  0.158  1.0
[/CIF]
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The structure described by Yb2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YbO6 octahedra that share corners with three equivalent Ti(1)O5 trigonal bipyramids, corners with three equivalent Cu(1)O5 trigonal bipyramids, and edges with six equivalent Yb(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form TiO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. Cu(1) is bonded to two equivalent O(2) and three equivalent O(4) atoms to form CuO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Yb(1) and one Ti(1) atom to form distorted OYb3Ti tetrahedra that share corners with three equivalent O(2)Yb3Cu tetrahedra, corners with seven equivalent O(1)Yb3Ti tetrahedra, and edges with three equivalent O(2)Yb3Cu tetrahedra. In the second O site, O(2) is bonded to three equivalent Yb(1) and one Cu(1) atom to form OYb3Cu tetrahedra that share corners with three equivalent O(1)Yb3Ti tetrahedra, corners with seven equivalent O(2)Yb3Cu tetrahedra, and edges with three equivalent O(1)Yb3Ti tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Yb2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.513
_cell_length_b   3.513
_cell_length_c   11.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.604
_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  0.667  0.333  0.743  1.0
  Yb  Yb1  1  0.667  0.333  0.257  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.333  0.667  0.500  1.0
  O  O4  1  0.000  0.000  0.842  1.0
  O  O5  1  0.333  0.667  0.346  1.0
  O  O6  1  0.667  0.333  0.000  1.0
  O  O7  1  0.667  0.333  0.500  1.0
  O  O8  1  0.333  0.667  0.654  1.0
  O  O9  1  0.000  0.000  0.158  1.0
[/CIF]
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