The crystal structure described by CuZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(2)O4 tetrahedra, edges with two equivalent Cu(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Cu(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with four equivalent Cu(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and one Zn(1) atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent O(1)ZnCu3 tetrahedra, corners with four equivalent O(3)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(3)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(4)Zn3Cu2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Cu(2) and two equivalent Zn(2) atoms. In the third O site, O(3) is bonded to two equivalent Cu(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four equivalent O(1)ZnCu3 tetrahedra, corners with three equivalent O(4)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(1)ZnCu3 tetrahedra,  an edgeedge with one O(4)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(3)Zn3Cu2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Cu(2), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with three equivalent O(3)Zn3Cu2 trigonal bipyramids, edges with two equivalent O(1)ZnCu3 tetrahedra,  an edgeedge with one O(3)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(4)Zn3Cu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.894
_cell_length_b   8.352
_cell_length_c   8.426
_cell_angle_alpha   91.028
_cell_angle_beta   99.660
_cell_angle_gamma   99.861
_symmetry_Int_Tables_number   1
_cell_volume   197.551
_cell_formula_units_Z   4
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  0.914  0.571  0.269  1.0
  Zn  Zn1  1  0.086  0.429  0.731  1.0
  Zn  Zn2  1  0.296  0.214  0.381  1.0
  Zn  Zn3  1  0.704  0.786  0.619  1.0
  Cu  Cu4  1  0.318  0.689  0.945  1.0
  Cu  Cu5  1  0.099  0.889  0.308  1.0
  Cu  Cu6  1  0.901  0.111  0.692  1.0
  Cu  Cu7  1  0.682  0.311  0.055  1.0
  O  O8  1  0.090  0.268  0.911  1.0
  O  O9  1  0.316  0.941  0.692  1.0
  O  O10  1  0.684  0.059  0.308  1.0
  O  O11  1  0.910  0.732  0.089  1.0
  O  O12  1  0.700  0.611  0.779  1.0
  O  O13  1  0.546  0.717  0.389  1.0
  O  O14  1  0.300  0.389  0.221  1.0
  O  O15  1  0.454  0.283  0.611  1.0
[/CIF]
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The crystal structure described by CuZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(2)O4 tetrahedra, edges with two equivalent Cu(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Cu(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with four equivalent Cu(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and one Zn(1) atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent O(1)ZnCu3 tetrahedra, corners with four equivalent O(3)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(3)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(4)Zn3Cu2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Cu(2) and two equivalent Zn(2) atoms. In the third O site, O(3) is bonded to two equivalent Cu(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four equivalent O(1)ZnCu3 tetrahedra, corners with three equivalent O(4)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(1)ZnCu3 tetrahedra,  an edgeedge with one O(4)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(3)Zn3Cu2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Cu(2), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with three equivalent O(3)Zn3Cu2 trigonal bipyramids, edges with two equivalent O(1)ZnCu3 tetrahedra,  an edgeedge with one O(3)Zn3Cu2 trigonal bipyramid, and edges with two equivalent O(4)Zn3Cu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.894
_cell_length_b   8.352
_cell_length_c   8.426
_cell_angle_alpha   91.028
_cell_angle_beta   99.660
_cell_angle_gamma   99.861
_symmetry_Int_Tables_number   1
_cell_volume   197.551
_cell_formula_units_Z   4
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  0.914  0.571  0.269  1.0
  Zn  Zn1  1  0.086  0.429  0.731  1.0
  Zn  Zn2  1  0.296  0.214  0.381  1.0
  Zn  Zn3  1  0.704  0.786  0.619  1.0
  Cu  Cu4  1  0.318  0.689  0.945  1.0
  Cu  Cu5  1  0.099  0.889  0.308  1.0
  Cu  Cu6  1  0.901  0.111  0.692  1.0
  Cu  Cu7  1  0.682  0.311  0.055  1.0
  O  O8  1  0.090  0.268  0.911  1.0
  O  O9  1  0.316  0.941  0.692  1.0
  O  O10  1  0.684  0.059  0.308  1.0
  O  O11  1  0.910  0.732  0.089  1.0
  O  O12  1  0.700  0.611  0.779  1.0
  O  O13  1  0.546  0.717  0.389  1.0
  O  O14  1  0.300  0.389  0.221  1.0
  O  O15  1  0.454  0.283  0.611  1.0
[/CIF]
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