The crystal structure described by CuTa2O6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   4.795
_cell_length_c   9.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.685
_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
  Ta  Ta0  1  0.000  0.000  0.668  1.0
  Ta  Ta1  1  0.500  0.500  0.168  1.0
  Ta  Ta2  1  0.500  0.500  0.832  1.0
  Ta  Ta3  1  0.000  0.000  0.332  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.204  0.796  0.824  1.0
  O  O7  1  0.704  0.704  0.324  1.0
  O  O8  1  0.812  0.188  0.500  1.0
  O  O9  1  0.296  0.296  0.676  1.0
  O  O10  1  0.796  0.204  0.824  1.0
  O  O11  1  0.188  0.812  0.500  1.0
  O  O12  1  0.312  0.312  0.000  1.0
  O  O13  1  0.688  0.688  0.000  1.0
  O  O14  1  0.296  0.296  0.324  1.0
  O  O15  1  0.204  0.796  0.176  1.0
  O  O16  1  0.704  0.704  0.676  1.0
  O  O17  1  0.796  0.204  0.176  1.0
[/CIF]
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The crystal structure described by CuTa2O6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   4.795
_cell_length_c   9.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.685
_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
  Ta  Ta0  1  0.000  0.000  0.668  1.0
  Ta  Ta1  1  0.500  0.500  0.168  1.0
  Ta  Ta2  1  0.500  0.500  0.832  1.0
  Ta  Ta3  1  0.000  0.000  0.332  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.204  0.796  0.824  1.0
  O  O7  1  0.704  0.704  0.324  1.0
  O  O8  1  0.812  0.188  0.500  1.0
  O  O9  1  0.296  0.296  0.676  1.0
  O  O10  1  0.796  0.204  0.824  1.0
  O  O11  1  0.188  0.812  0.500  1.0
  O  O12  1  0.312  0.312  0.000  1.0
  O  O13  1  0.688  0.688  0.000  1.0
  O  O14  1  0.296  0.296  0.324  1.0
  O  O15  1  0.204  0.796  0.176  1.0
  O  O16  1  0.704  0.704  0.676  1.0
  O  O17  1  0.796  0.204  0.176  1.0
[/CIF]
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