The material structure described by Cu3Zn3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-65°. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ZnO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-65°. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with three equivalent Cu(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with three equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Zn(1), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu(1), one Zn(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3Cu3(TeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.421
_cell_length_c   8.421
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   459.698
_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
  Zn  Zn0  1  0.250  0.536  0.286  1.0
  Zn  Zn1  1  0.750  0.964  0.214  1.0
  Zn  Zn2  1  0.964  0.214  0.750  1.0
  Zn  Zn3  1  0.536  0.286  0.250  1.0
  Zn  Zn4  1  0.286  0.250  0.536  1.0
  Zn  Zn5  1  0.214  0.750  0.964  1.0
  Cu  Cu6  1  0.750  0.469  0.719  1.0
  Cu  Cu7  1  0.250  0.031  0.781  1.0
  Cu  Cu8  1  0.031  0.781  0.250  1.0
  Cu  Cu9  1  0.469  0.719  0.750  1.0
  Cu  Cu10  1  0.719  0.750  0.469  1.0
  Cu  Cu11  1  0.781  0.250  0.031  1.0
  Te  Te12  1  0.507  0.500  0.000  1.0
  Te  Te13  1  0.993  0.993  0.993  1.0
  Te  Te14  1  0.000  0.507  0.500  1.0
  Te  Te15  1  0.500  0.000  0.507  1.0
  O  O16  1  0.438  0.698  0.976  1.0
  O  O17  1  0.062  0.038  0.260  1.0
  O  O18  1  0.222  0.462  0.524  1.0
  O  O19  1  0.278  0.802  0.240  1.0
  O  O20  1  0.802  0.240  0.278  1.0
  O  O21  1  0.462  0.524  0.222  1.0
  O  O22  1  0.038  0.260  0.062  1.0
  O  O23  1  0.698  0.976  0.438  1.0
  O  O24  1  0.260  0.062  0.038  1.0
  O  O25  1  0.976  0.438  0.698  1.0
  O  O26  1  0.240  0.278  0.802  1.0
  O  O27  1  0.524  0.222  0.462  1.0
  O  O28  1  0.570  0.300  0.022  1.0
  O  O29  1  0.930  0.952  0.730  1.0
  O  O30  1  0.779  0.548  0.478  1.0
  O  O31  1  0.721  0.200  0.770  1.0
  O  O32  1  0.200  0.770  0.721  1.0
  O  O33  1  0.548  0.478  0.779  1.0
  O  O34  1  0.952  0.730  0.930  1.0
  O  O35  1  0.300  0.022  0.570  1.0
  O  O36  1  0.730  0.930  0.952  1.0
  O  O37  1  0.022  0.570  0.300  1.0
  O  O38  1  0.770  0.721  0.200  1.0
  O  O39  1  0.478  0.779  0.548  1.0
[/CIF]
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The material structure described by Cu3Zn3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-65°. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ZnO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-65°. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with three equivalent Cu(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and edges with three equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Zn(1), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu(1), one Zn(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3Cu3(TeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.421
_cell_length_c   8.421
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   459.698
_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
  Zn  Zn0  1  0.250  0.536  0.286  1.0
  Zn  Zn1  1  0.750  0.964  0.214  1.0
  Zn  Zn2  1  0.964  0.214  0.750  1.0
  Zn  Zn3  1  0.536  0.286  0.250  1.0
  Zn  Zn4  1  0.286  0.250  0.536  1.0
  Zn  Zn5  1  0.214  0.750  0.964  1.0
  Cu  Cu6  1  0.750  0.469  0.719  1.0
  Cu  Cu7  1  0.250  0.031  0.781  1.0
  Cu  Cu8  1  0.031  0.781  0.250  1.0
  Cu  Cu9  1  0.469  0.719  0.750  1.0
  Cu  Cu10  1  0.719  0.750  0.469  1.0
  Cu  Cu11  1  0.781  0.250  0.031  1.0
  Te  Te12  1  0.507  0.500  0.000  1.0
  Te  Te13  1  0.993  0.993  0.993  1.0
  Te  Te14  1  0.000  0.507  0.500  1.0
  Te  Te15  1  0.500  0.000  0.507  1.0
  O  O16  1  0.438  0.698  0.976  1.0
  O  O17  1  0.062  0.038  0.260  1.0
  O  O18  1  0.222  0.462  0.524  1.0
  O  O19  1  0.278  0.802  0.240  1.0
  O  O20  1  0.802  0.240  0.278  1.0
  O  O21  1  0.462  0.524  0.222  1.0
  O  O22  1  0.038  0.260  0.062  1.0
  O  O23  1  0.698  0.976  0.438  1.0
  O  O24  1  0.260  0.062  0.038  1.0
  O  O25  1  0.976  0.438  0.698  1.0
  O  O26  1  0.240  0.278  0.802  1.0
  O  O27  1  0.524  0.222  0.462  1.0
  O  O28  1  0.570  0.300  0.022  1.0
  O  O29  1  0.930  0.952  0.730  1.0
  O  O30  1  0.779  0.548  0.478  1.0
  O  O31  1  0.721  0.200  0.770  1.0
  O  O32  1  0.200  0.770  0.721  1.0
  O  O33  1  0.548  0.478  0.779  1.0
  O  O34  1  0.952  0.730  0.930  1.0
  O  O35  1  0.300  0.022  0.570  1.0
  O  O36  1  0.730  0.930  0.952  1.0
  O  O37  1  0.022  0.570  0.300  1.0
  O  O38  1  0.770  0.721  0.200  1.0
  O  O39  1  0.478  0.779  0.548  1.0
[/CIF]
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