The material described by Lu2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Lu(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 to three equivalent Lu(1) and one Ti(1) atom to form distorted OLu3Ti tetrahedra that share corners with three equivalent O(2)Lu3Cu tetrahedra, corners with seven equivalent O(1)Lu3Ti tetrahedra, corners with three equivalent O(4)Lu2Cu3 trigonal bipyramids, and edges with three equivalent O(2)Lu3Cu tetrahedra. In the second O site, O(2) is bonded to three equivalent Lu(1) and one Cu(1) atom to form OLu3Cu tetrahedra that share corners with three equivalent O(1)Lu3Ti tetrahedra, corners with seven equivalent O(2)Lu3Cu tetrahedra, edges with three equivalent O(1)Lu3Ti tetrahedra, and edges with three equivalent O(4)Lu2Cu3 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 Lu(1) and three equivalent Cu(1) atoms to form OLu2Cu3 trigonal bipyramids that share corners with six equivalent O(1)Lu3Ti tetrahedra, corners with six equivalent O(4)Lu2Cu3 trigonal bipyramids, and edges with six equivalent O(2)Lu3Cu tetrahedra. is represented by the CIF file [CIF]
data_Lu2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   3.536
_cell_length_c   11.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.317
_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
  Lu  Lu0  1  0.000  0.000  0.228  1.0
  Lu  Lu1  1  0.000  0.000  0.772  1.0
  Ti  Ti2  1  0.667  0.333  0.500  1.0
  Cu  Cu3  1  0.333  0.667  0.000  1.0
  O  O4  1  0.667  0.333  0.333  1.0
  O  O5  1  0.333  0.667  0.832  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.333  0.667  0.168  1.0
  O  O9  1  0.667  0.333  0.667  1.0
[/CIF]
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The material described by Lu2TiCuO6 crystallizes in the hexagonal P-6m2 space group. Lu(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 to three equivalent Lu(1) and one Ti(1) atom to form distorted OLu3Ti tetrahedra that share corners with three equivalent O(2)Lu3Cu tetrahedra, corners with seven equivalent O(1)Lu3Ti tetrahedra, corners with three equivalent O(4)Lu2Cu3 trigonal bipyramids, and edges with three equivalent O(2)Lu3Cu tetrahedra. In the second O site, O(2) is bonded to three equivalent Lu(1) and one Cu(1) atom to form OLu3Cu tetrahedra that share corners with three equivalent O(1)Lu3Ti tetrahedra, corners with seven equivalent O(2)Lu3Cu tetrahedra, edges with three equivalent O(1)Lu3Ti tetrahedra, and edges with three equivalent O(4)Lu2Cu3 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 Lu(1) and three equivalent Cu(1) atoms to form OLu2Cu3 trigonal bipyramids that share corners with six equivalent O(1)Lu3Ti tetrahedra, corners with six equivalent O(4)Lu2Cu3 trigonal bipyramids, and edges with six equivalent O(2)Lu3Cu tetrahedra. is represented by the CIF file [CIF]
data_Lu2TiCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   3.536
_cell_length_c   11.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.317
_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
  Lu  Lu0  1  0.000  0.000  0.228  1.0
  Lu  Lu1  1  0.000  0.000  0.772  1.0
  Ti  Ti2  1  0.667  0.333  0.500  1.0
  Cu  Cu3  1  0.333  0.667  0.000  1.0
  O  O4  1  0.667  0.333  0.333  1.0
  O  O5  1  0.333  0.667  0.832  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.333  0.667  0.168  1.0
  O  O9  1  0.667  0.333  0.667  1.0
[/CIF]
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