The crystal structure described by CuTaO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ta(1), two equivalent Ta(2), and one Cu(1) atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_TaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.439
_cell_length_b   6.439
_cell_length_c   6.823
_cell_angle_alpha   89.827
_cell_angle_beta   89.827
_cell_angle_gamma   83.938
_symmetry_Int_Tables_number   1
_cell_volume   281.323
_cell_formula_units_Z   4
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  0.747  0.747  0.234  1.0
  Ta  Ta1  1  0.800  0.200  0.000  1.0
  Ta  Ta2  1  0.200  0.800  0.000  1.0
  Ta  Ta3  1  0.253  0.253  0.766  1.0
  Cu  Cu4  1  0.777  0.777  0.708  1.0
  Cu  Cu5  1  0.843  0.157  0.500  1.0
  Cu  Cu6  1  0.157  0.843  0.500  1.0
  Cu  Cu7  1  0.223  0.223  0.292  1.0
  O  O8  1  0.871  0.871  0.945  1.0
  O  O9  1  0.678  0.678  0.483  1.0
  O  O10  1  0.790  0.469  0.111  1.0
  O  O11  1  0.469  0.790  0.111  1.0
  O  O12  1  0.933  0.262  0.740  1.0
  O  O13  1  0.262  0.933  0.740  1.0
  O  O14  1  0.067  0.738  0.260  1.0
  O  O15  1  0.738  0.067  0.260  1.0
  O  O16  1  0.210  0.531  0.889  1.0
  O  O17  1  0.531  0.210  0.889  1.0
  O  O18  1  0.322  0.322  0.517  1.0
  O  O19  1  0.129  0.129  0.055  1.0
[/CIF]
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The crystal structure described by CuTaO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ta(1), two equivalent Ta(2), and one Cu(1) atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_TaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.439
_cell_length_b   6.439
_cell_length_c   6.823
_cell_angle_alpha   89.827
_cell_angle_beta   89.827
_cell_angle_gamma   83.938
_symmetry_Int_Tables_number   1
_cell_volume   281.323
_cell_formula_units_Z   4
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  0.747  0.747  0.234  1.0
  Ta  Ta1  1  0.800  0.200  0.000  1.0
  Ta  Ta2  1  0.200  0.800  0.000  1.0
  Ta  Ta3  1  0.253  0.253  0.766  1.0
  Cu  Cu4  1  0.777  0.777  0.708  1.0
  Cu  Cu5  1  0.843  0.157  0.500  1.0
  Cu  Cu6  1  0.157  0.843  0.500  1.0
  Cu  Cu7  1  0.223  0.223  0.292  1.0
  O  O8  1  0.871  0.871  0.945  1.0
  O  O9  1  0.678  0.678  0.483  1.0
  O  O10  1  0.790  0.469  0.111  1.0
  O  O11  1  0.469  0.790  0.111  1.0
  O  O12  1  0.933  0.262  0.740  1.0
  O  O13  1  0.262  0.933  0.740  1.0
  O  O14  1  0.067  0.738  0.260  1.0
  O  O15  1  0.738  0.067  0.260  1.0
  O  O16  1  0.210  0.531  0.889  1.0
  O  O17  1  0.531  0.210  0.889  1.0
  O  O18  1  0.322  0.322  0.517  1.0
  O  O19  1  0.129  0.129  0.055  1.0
[/CIF]
.