The material described by CuTa2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.385
_cell_length_c   5.389
_cell_angle_alpha   58.469
_cell_angle_beta   58.058
_cell_angle_gamma   58.096
_symmetry_Int_Tables_number   1
_cell_volume   112.145
_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
  Ta  Ta0  1  0.002  0.002  0.993  1.0
  Ta  Ta1  1  0.497  0.507  0.498  1.0
  Cu  Cu2  1  0.750  0.838  0.662  1.0
  O  O3  1  0.163  0.774  0.349  1.0
  O  O4  1  0.338  0.150  0.726  1.0
  O  O5  1  0.750  0.400  0.100  1.0
  O  O6  1  0.250  0.647  0.853  1.0
  O  O7  1  0.709  0.780  0.348  1.0
  O  O8  1  0.791  0.152  0.720  1.0
[/CIF]
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The material described by CuTa2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ta(1), one Ta(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.385
_cell_length_c   5.389
_cell_angle_alpha   58.469
_cell_angle_beta   58.058
_cell_angle_gamma   58.096
_symmetry_Int_Tables_number   1
_cell_volume   112.145
_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
  Ta  Ta0  1  0.002  0.002  0.993  1.0
  Ta  Ta1  1  0.497  0.507  0.498  1.0
  Cu  Cu2  1  0.750  0.838  0.662  1.0
  O  O3  1  0.163  0.774  0.349  1.0
  O  O4  1  0.338  0.150  0.726  1.0
  O  O5  1  0.750  0.400  0.100  1.0
  O  O6  1  0.250  0.647  0.853  1.0
  O  O7  1  0.709  0.780  0.348  1.0
  O  O8  1  0.791  0.152  0.720  1.0
[/CIF]
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