The compound described by Dy2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Dy(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form corner-sharing TiO5 trigonal bipyramids. Cu(1) is bonded to two equivalent O(2) and three equivalent O(4) atoms to form corner-sharing CuO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Dy(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Dy(1) and one Cu(1) atom to form ODy3Cu tetrahedra that share corners with seven equivalent O(2)Dy3Cu tetrahedra and edges with three equivalent O(4)Dy2Cu3 trigonal bipyramids. 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 to two equivalent Dy(1) and three equivalent Cu(1) atoms to form ODy2Cu3 trigonal bipyramids that share corners with six equivalent O(4)Dy2Cu3 trigonal bipyramids and edges with six equivalent O(2)Dy3Cu tetrahedra. is represented by the CIF file [CIF]
data_Dy2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.638
_cell_length_b   3.638
_cell_length_c   11.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   130.293
_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
  Dy  Dy0  1  0.000  0.000  0.272  1.0
  Dy  Dy1  1  1.000  1.000  0.724  1.0
  Ti  Ti2  1  0.667  0.333  0.998  1.0
  Cu  Cu3  1  0.333  0.667  0.498  1.0
  O  O4  1  0.667  0.333  0.162  1.0
  O  O5  1  0.333  0.667  0.667  1.0
  O  O6  1  1.000  1.000  0.998  1.0
  O  O7  1  0.000  0.000  0.498  1.0
  O  O8  1  0.333  0.667  0.329  1.0
  O  O9  1  0.667  0.333  0.834  1.0
[/CIF]
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The compound described by Dy2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Dy(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form corner-sharing TiO5 trigonal bipyramids. Cu(1) is bonded to two equivalent O(2) and three equivalent O(4) atoms to form corner-sharing CuO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Dy(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Dy(1) and one Cu(1) atom to form ODy3Cu tetrahedra that share corners with seven equivalent O(2)Dy3Cu tetrahedra and edges with three equivalent O(4)Dy2Cu3 trigonal bipyramids. 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 to two equivalent Dy(1) and three equivalent Cu(1) atoms to form ODy2Cu3 trigonal bipyramids that share corners with six equivalent O(4)Dy2Cu3 trigonal bipyramids and edges with six equivalent O(2)Dy3Cu tetrahedra. is represented by the CIF file [CIF]
data_Dy2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.638
_cell_length_b   3.638
_cell_length_c   11.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   130.293
_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
  Dy  Dy0  1  0.000  0.000  0.272  1.0
  Dy  Dy1  1  1.000  1.000  0.724  1.0
  Ti  Ti2  1  0.667  0.333  0.998  1.0
  Cu  Cu3  1  0.333  0.667  0.498  1.0
  O  O4  1  0.667  0.333  0.162  1.0
  O  O5  1  0.333  0.667  0.667  1.0
  O  O6  1  1.000  1.000  0.998  1.0
  O  O7  1  0.000  0.000  0.498  1.0
  O  O8  1  0.333  0.667  0.329  1.0
  O  O9  1  0.667  0.333  0.834  1.0
[/CIF]
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