The material structure described by Zn(CuO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Cu site, Cu(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Cu(2)O6 octahedra. There are four 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 Cu(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1) and three equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Cu(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OZn2Cu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   59.898
_cell_angle_beta   59.898
_cell_angle_gamma   59.898
_symmetry_Int_Tables_number   1
_cell_volume   148.231
_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  0.008  0.008  0.008  1.0
  Zn  Zn1  1  0.625  0.625  0.625  1.0
  Cu  Cu2  1  0.246  0.246  0.246  1.0
  Cu  Cu3  1  0.625  0.625  0.126  1.0
  Cu  Cu4  1  0.126  0.625  0.625  1.0
  Cu  Cu5  1  0.625  0.126  0.625  1.0
  O  O6  1  0.375  0.839  0.375  1.0
  O  O7  1  0.839  0.375  0.375  1.0
  O  O8  1  0.375  0.375  0.839  1.0
  O  O9  1  0.376  0.376  0.376  1.0
  O  O10  1  0.873  0.873  0.873  1.0
  O  O11  1  0.871  0.871  0.416  1.0
  O  O12  1  0.416  0.871  0.871  1.0
  O  O13  1  0.871  0.416  0.871  1.0
[/CIF]
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The material structure described by Zn(CuO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and three equivalent O(1) atoms to form CuO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Cu site, Cu(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Cu(2)O6 octahedra. There are four 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 Cu(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1) and three equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to three equivalent Cu(2) and one Zn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(2), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OZn2Cu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   59.898
_cell_angle_beta   59.898
_cell_angle_gamma   59.898
_symmetry_Int_Tables_number   1
_cell_volume   148.231
_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  0.008  0.008  0.008  1.0
  Zn  Zn1  1  0.625  0.625  0.625  1.0
  Cu  Cu2  1  0.246  0.246  0.246  1.0
  Cu  Cu3  1  0.625  0.625  0.126  1.0
  Cu  Cu4  1  0.126  0.625  0.625  1.0
  Cu  Cu5  1  0.625  0.126  0.625  1.0
  O  O6  1  0.375  0.839  0.375  1.0
  O  O7  1  0.839  0.375  0.375  1.0
  O  O8  1  0.375  0.375  0.839  1.0
  O  O9  1  0.376  0.376  0.376  1.0
  O  O10  1  0.873  0.873  0.873  1.0
  O  O11  1  0.871  0.871  0.416  1.0
  O  O12  1  0.416  0.871  0.871  1.0
  O  O13  1  0.871  0.416  0.871  1.0
[/CIF]
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