The compound described by TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cu(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_TaZn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   5.393
_cell_length_c   5.621
_cell_angle_alpha   78.455
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.788
_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  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.750  0.968  0.044  1.0
  Zn  Zn3  1  0.750  0.488  0.558  1.0
  Zn  Zn4  1  0.250  0.512  0.442  1.0
  Zn  Zn5  1  0.250  0.032  0.956  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.442  0.178  0.159  1.0
  O  O9  1  0.574  0.715  0.350  1.0
  O  O10  1  0.558  0.822  0.841  1.0
  O  O11  1  0.074  0.285  0.650  1.0
  O  O12  1  0.250  0.856  0.536  1.0
  O  O13  1  0.426  0.285  0.650  1.0
  O  O14  1  0.926  0.715  0.350  1.0
  O  O15  1  0.058  0.178  0.159  1.0
  O  O16  1  0.750  0.372  0.928  1.0
  O  O17  1  0.942  0.822  0.841  1.0
  O  O18  1  0.250  0.628  0.072  1.0
  O  O19  1  0.750  0.144  0.464  1.0
[/CIF]
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The compound described by TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cu(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_TaZn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   5.393
_cell_length_c   5.621
_cell_angle_alpha   78.455
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.788
_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  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.750  0.968  0.044  1.0
  Zn  Zn3  1  0.750  0.488  0.558  1.0
  Zn  Zn4  1  0.250  0.512  0.442  1.0
  Zn  Zn5  1  0.250  0.032  0.956  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.442  0.178  0.159  1.0
  O  O9  1  0.574  0.715  0.350  1.0
  O  O10  1  0.558  0.822  0.841  1.0
  O  O11  1  0.074  0.285  0.650  1.0
  O  O12  1  0.250  0.856  0.536  1.0
  O  O13  1  0.426  0.285  0.650  1.0
  O  O14  1  0.926  0.715  0.350  1.0
  O  O15  1  0.058  0.178  0.159  1.0
  O  O16  1  0.750  0.372  0.928  1.0
  O  O17  1  0.942  0.822  0.841  1.0
  O  O18  1  0.250  0.628  0.072  1.0
  O  O19  1  0.750  0.144  0.464  1.0
[/CIF]
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