The crystal structure described by Cu2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and four equivalent Zn(1) atoms to form OZn4Cu2 octahedra that share corners with eight equivalent O(2)Zn2Cu2 tetrahedra, corners with four equivalent O(3)Zn2Cu2 trigonal pyramids, edges with two equivalent O(1)Zn4Cu2 octahedra, edges with two equivalent O(2)Zn2Cu2 tetrahedra, and edges with four equivalent O(3)Zn2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent O(1)Zn4Cu2 octahedra, corners with four equivalent O(2)Zn2Cu2 tetrahedra, corners with four equivalent O(3)Zn2Cu2 trigonal pyramids,  an edgeedge with one O(1)Zn4Cu2 octahedra, and edges with two equivalent O(3)Zn2Cu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-61°. In the third O site, O(3) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent O(1)Zn4Cu2 octahedra, corners with four equivalent O(2)Zn2Cu2 tetrahedra, corners with two equivalent O(3)Zn2Cu2 trigonal pyramids, edges with two equivalent O(1)Zn4Cu2 octahedra, edges with two equivalent O(2)Zn2Cu2 tetrahedra, and  an edgeedge with one O(3)Zn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   5.117
_cell_length_c   10.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.068
_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  0.500  0.749  0.406  1.0
  Zn  Zn1  1  0.500  0.251  0.594  1.0
  Zn  Zn2  1  0.500  0.249  0.094  1.0
  Zn  Zn3  1  0.500  0.751  0.906  1.0
  Cu  Cu4  1  0.000  0.726  0.139  1.0
  Cu  Cu5  1  0.000  0.274  0.861  1.0
  Cu  Cu6  1  0.000  0.774  0.639  1.0
  Cu  Cu7  1  0.000  0.226  0.361  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.656  0.820  1.0
  O  O10  1  0.000  0.156  0.680  1.0
  O  O11  1  0.000  0.844  0.320  1.0
  O  O12  1  0.500  0.815  0.597  1.0
  O  O13  1  0.500  0.185  0.403  1.0
  O  O14  1  0.000  0.344  0.180  1.0
  O  O15  1  0.500  0.685  0.097  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.315  0.903  1.0
[/CIF]
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The crystal structure described by Cu2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and four equivalent Zn(1) atoms to form OZn4Cu2 octahedra that share corners with eight equivalent O(2)Zn2Cu2 tetrahedra, corners with four equivalent O(3)Zn2Cu2 trigonal pyramids, edges with two equivalent O(1)Zn4Cu2 octahedra, edges with two equivalent O(2)Zn2Cu2 tetrahedra, and edges with four equivalent O(3)Zn2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent O(1)Zn4Cu2 octahedra, corners with four equivalent O(2)Zn2Cu2 tetrahedra, corners with four equivalent O(3)Zn2Cu2 trigonal pyramids,  an edgeedge with one O(1)Zn4Cu2 octahedra, and edges with two equivalent O(3)Zn2Cu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-61°. In the third O site, O(3) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent O(1)Zn4Cu2 octahedra, corners with four equivalent O(2)Zn2Cu2 tetrahedra, corners with two equivalent O(3)Zn2Cu2 trigonal pyramids, edges with two equivalent O(1)Zn4Cu2 octahedra, edges with two equivalent O(2)Zn2Cu2 tetrahedra, and  an edgeedge with one O(3)Zn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   5.117
_cell_length_c   10.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.068
_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  0.500  0.749  0.406  1.0
  Zn  Zn1  1  0.500  0.251  0.594  1.0
  Zn  Zn2  1  0.500  0.249  0.094  1.0
  Zn  Zn3  1  0.500  0.751  0.906  1.0
  Cu  Cu4  1  0.000  0.726  0.139  1.0
  Cu  Cu5  1  0.000  0.274  0.861  1.0
  Cu  Cu6  1  0.000  0.774  0.639  1.0
  Cu  Cu7  1  0.000  0.226  0.361  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.656  0.820  1.0
  O  O10  1  0.000  0.156  0.680  1.0
  O  O11  1  0.000  0.844  0.320  1.0
  O  O12  1  0.500  0.815  0.597  1.0
  O  O13  1  0.500  0.185  0.403  1.0
  O  O14  1  0.000  0.344  0.180  1.0
  O  O15  1  0.500  0.685  0.097  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.315  0.903  1.0
[/CIF]
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