The material described by Zn(Cu2O3)2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with five equivalent Cu(1)O6 octahedra, and edges with five equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Cu site, Cu(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Cu(2)O6 octahedra, edges with five equivalent Cu(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-62°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with eight equivalent Cu(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-72°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(2) and four equivalent Cu(1) atoms to form OCu6 octahedra that share corners with four equivalent O(3)Cu5 square pyramids, corners with two equivalent O(4)Zn2Cu2 tetrahedra, edges with two equivalent O(1)Cu6 octahedra, edges with six equivalent O(3)Cu5 square pyramids, and edges with four equivalent O(2)Zn2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to one Cu(1), two equivalent Cu(2), and two equivalent Zn(1) atoms to form distorted OZn2Cu3 trigonal bipyramids that share corners with five equivalent O(3)Cu5 square pyramids, corners with four equivalent O(4)Zn2Cu2 tetrahedra, corners with two equivalent O(2)Zn2Cu3 trigonal bipyramids, edges with two equivalent O(1)Cu6 octahedra,  an edgeedge with one O(3)Cu5 square pyramid,  an edgeedge with one O(4)Zn2Cu2 tetrahedra, and edges with three equivalent O(2)Zn2Cu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Cu(2) and three equivalent Cu(1) atoms to form OCu5 square pyramids that share corners with two equivalent O(1)Cu6 octahedra, corners with two equivalent O(4)Zn2Cu2 tetrahedra, corners with five equivalent O(2)Zn2Cu3 trigonal bipyramids, edges with three equivalent O(1)Cu6 octahedra, edges with four equivalent O(3)Cu5 square pyramids, and  an edgeedge with one O(2)Zn2Cu3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to two equivalent Cu(2) and two equivalent Zn(1) atoms to form OZn2Cu2 tetrahedra that share corners with two equivalent O(1)Cu6 octahedra, corners with four equivalent O(3)Cu5 square pyramids, corners with two equivalent O(4)Zn2Cu2 tetrahedra, corners with eight equivalent O(2)Zn2Cu3 trigonal bipyramids, and edges with two equivalent O(2)Zn2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_Zn(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.129
_cell_length_b   5.129
_cell_length_c   14.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.683
_symmetry_Int_Tables_number   1
_cell_volume   213.651
_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  0.340  0.660  0.750  1.0
  Zn  Zn1  1  0.660  0.340  0.250  1.0
  Cu  Cu2  1  0.138  0.862  0.044  1.0
  Cu  Cu3  1  0.594  0.406  0.635  1.0
  Cu  Cu4  1  0.862  0.138  0.956  1.0
  Cu  Cu5  1  0.406  0.594  0.365  1.0
  Cu  Cu6  1  0.138  0.862  0.456  1.0
  Cu  Cu7  1  0.862  0.138  0.544  1.0
  Cu  Cu8  1  0.406  0.594  0.135  1.0
  Cu  Cu9  1  0.594  0.406  0.865  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.952  0.048  0.841  1.0
  O  O13  1  0.048  0.952  0.159  1.0
  O  O14  1  0.048  0.952  0.341  1.0
  O  O15  1  0.952  0.048  0.659  1.0
  O  O16  1  0.215  0.785  0.923  1.0
  O  O17  1  0.785  0.215  0.077  1.0
  O  O18  1  0.785  0.215  0.423  1.0
  O  O19  1  0.215  0.785  0.577  1.0
  O  O20  1  0.698  0.302  0.750  1.0
  O  O21  1  0.302  0.698  0.250  1.0
[/CIF]
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The material described by Zn(Cu2O3)2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with five equivalent Cu(1)O6 octahedra, and edges with five equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Cu site, Cu(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Cu(2)O6 octahedra, edges with five equivalent Cu(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-62°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with eight equivalent Cu(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-72°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(2) and four equivalent Cu(1) atoms to form OCu6 octahedra that share corners with four equivalent O(3)Cu5 square pyramids, corners with two equivalent O(4)Zn2Cu2 tetrahedra, edges with two equivalent O(1)Cu6 octahedra, edges with six equivalent O(3)Cu5 square pyramids, and edges with four equivalent O(2)Zn2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to one Cu(1), two equivalent Cu(2), and two equivalent Zn(1) atoms to form distorted OZn2Cu3 trigonal bipyramids that share corners with five equivalent O(3)Cu5 square pyramids, corners with four equivalent O(4)Zn2Cu2 tetrahedra, corners with two equivalent O(2)Zn2Cu3 trigonal bipyramids, edges with two equivalent O(1)Cu6 octahedra,  an edgeedge with one O(3)Cu5 square pyramid,  an edgeedge with one O(4)Zn2Cu2 tetrahedra, and edges with three equivalent O(2)Zn2Cu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Cu(2) and three equivalent Cu(1) atoms to form OCu5 square pyramids that share corners with two equivalent O(1)Cu6 octahedra, corners with two equivalent O(4)Zn2Cu2 tetrahedra, corners with five equivalent O(2)Zn2Cu3 trigonal bipyramids, edges with three equivalent O(1)Cu6 octahedra, edges with four equivalent O(3)Cu5 square pyramids, and  an edgeedge with one O(2)Zn2Cu3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to two equivalent Cu(2) and two equivalent Zn(1) atoms to form OZn2Cu2 tetrahedra that share corners with two equivalent O(1)Cu6 octahedra, corners with four equivalent O(3)Cu5 square pyramids, corners with two equivalent O(4)Zn2Cu2 tetrahedra, corners with eight equivalent O(2)Zn2Cu3 trigonal bipyramids, and edges with two equivalent O(2)Zn2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_Zn(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.129
_cell_length_b   5.129
_cell_length_c   14.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.683
_symmetry_Int_Tables_number   1
_cell_volume   213.651
_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  0.340  0.660  0.750  1.0
  Zn  Zn1  1  0.660  0.340  0.250  1.0
  Cu  Cu2  1  0.138  0.862  0.044  1.0
  Cu  Cu3  1  0.594  0.406  0.635  1.0
  Cu  Cu4  1  0.862  0.138  0.956  1.0
  Cu  Cu5  1  0.406  0.594  0.365  1.0
  Cu  Cu6  1  0.138  0.862  0.456  1.0
  Cu  Cu7  1  0.862  0.138  0.544  1.0
  Cu  Cu8  1  0.406  0.594  0.135  1.0
  Cu  Cu9  1  0.594  0.406  0.865  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.952  0.048  0.841  1.0
  O  O13  1  0.048  0.952  0.159  1.0
  O  O14  1  0.048  0.952  0.341  1.0
  O  O15  1  0.952  0.048  0.659  1.0
  O  O16  1  0.215  0.785  0.923  1.0
  O  O17  1  0.785  0.215  0.077  1.0
  O  O18  1  0.785  0.215  0.423  1.0
  O  O19  1  0.215  0.785  0.577  1.0
  O  O20  1  0.698  0.302  0.750  1.0
  O  O21  1  0.302  0.698  0.250  1.0
[/CIF]
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