The material described by CuZnO2 crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(8), and two equivalent O(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(7) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted edge-sharing ZnO5 trigonal bipyramids. In the second Zn site, Zn(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted edge-sharing ZnO5 trigonal bipyramids. In the third Zn site, Zn(3) is bonded in a rectangular see-saw-like geometry to one O(7), one O(8), and two equivalent O(3) atoms. In the fourth Zn site, Zn(4) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Cu(3), two equivalent Cu(4), and one Zn(2) atom to form OZnCu3 tetrahedra that share corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(5)Zn3Cu2 trigonal bipyramids, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids, and  an edgeedge with one O(7)Zn3Cu2 trigonal bipyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(3) and two equivalent Zn(4) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cu(4), two equivalent Cu(2), and two equivalent Zn(3) atoms. In the fourth O site, O(4) is bonded to one Cu(2), two equivalent Cu(1), and one Zn(1) atom to form distorted OZnCu3 tetrahedra that share  a cornercorner with one O(6)Zn3Cu tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra, corners with two equivalent O(5)Zn3Cu2 trigonal bipyramids, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(6)Zn3Cu tetrahedra, and  an edgeedge with one O(5)Zn3Cu2 trigonal bipyramid. In the fifth O site, O(5) is bonded to two equivalent Cu(1), one Zn(4), and two equivalent Zn(2) atoms to form distorted OZn3Cu2 trigonal bipyramids that share  a cornercorner with one O(6)Zn3Cu tetrahedra, corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra,  an edgeedge with one O(4)ZnCu3 tetrahedra, and edges with two equivalent O(5)Zn3Cu2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Cu(2), one Zn(4), and two equivalent Zn(1) atoms to form distorted OZn3Cu tetrahedra that share  a cornercorner with one O(4)ZnCu3 tetrahedra, corners with two equivalent O(6)Zn3Cu tetrahedra,  a cornercorner with one O(5)Zn3Cu2 trigonal bipyramid, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(4)ZnCu3 tetrahedra, and  an edgeedge with one O(7)Zn3Cu2 trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Cu(4), one Zn(3), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with two equivalent O(6)Zn3Cu tetrahedra, corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra,  an edgeedge with one O(6)Zn3Cu tetrahedra,  an edgeedge with one O(1)ZnCu3 tetrahedra, and edges with two equivalent O(7)Zn3Cu2 trigonal bipyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Cu(3), one Zn(3), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.945
_cell_length_b   8.099
_cell_length_c   8.185
_cell_angle_alpha   90.919
_cell_angle_beta   99.198
_cell_angle_gamma   93.600
_symmetry_Int_Tables_number   1
_cell_volume   192.264
_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  0.658  0.926  0.239  1.0
  Zn  Zn1  1  0.385  0.094  0.788  1.0
  Zn  Zn2  1  0.180  0.296  0.125  1.0
  Zn  Zn3  1  0.834  0.727  0.902  1.0
  Cu  Cu4  1  0.206  0.816  0.577  1.0
  Cu  Cu5  1  0.231  0.602  0.276  1.0
  Cu  Cu6  1  0.755  0.419  0.759  1.0
  Cu  Cu7  1  0.823  0.205  0.449  1.0
  O  O8  1  0.401  0.263  0.597  1.0
  O  O9  1  0.279  0.584  0.802  1.0
  O  O10  1  0.738  0.433  0.231  1.0
  O  O11  1  0.630  0.756  0.428  1.0
  O  O12  1  0.790  0.905  0.728  1.0
  O  O13  1  0.076  0.799  0.124  1.0
  O  O14  1  0.238  0.114  0.300  1.0
  O  O15  1  0.968  0.221  0.902  1.0
[/CIF]
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The material described by CuZnO2 crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(8), and two equivalent O(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(7) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted edge-sharing ZnO5 trigonal bipyramids. In the second Zn site, Zn(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted edge-sharing ZnO5 trigonal bipyramids. In the third Zn site, Zn(3) is bonded in a rectangular see-saw-like geometry to one O(7), one O(8), and two equivalent O(3) atoms. In the fourth Zn site, Zn(4) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Cu(3), two equivalent Cu(4), and one Zn(2) atom to form OZnCu3 tetrahedra that share corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(5)Zn3Cu2 trigonal bipyramids, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids, and  an edgeedge with one O(7)Zn3Cu2 trigonal bipyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(3) and two equivalent Zn(4) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cu(4), two equivalent Cu(2), and two equivalent Zn(3) atoms. In the fourth O site, O(4) is bonded to one Cu(2), two equivalent Cu(1), and one Zn(1) atom to form distorted OZnCu3 tetrahedra that share  a cornercorner with one O(6)Zn3Cu tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra, corners with two equivalent O(5)Zn3Cu2 trigonal bipyramids, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(6)Zn3Cu tetrahedra, and  an edgeedge with one O(5)Zn3Cu2 trigonal bipyramid. In the fifth O site, O(5) is bonded to two equivalent Cu(1), one Zn(4), and two equivalent Zn(2) atoms to form distorted OZn3Cu2 trigonal bipyramids that share  a cornercorner with one O(6)Zn3Cu tetrahedra, corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra,  an edgeedge with one O(4)ZnCu3 tetrahedra, and edges with two equivalent O(5)Zn3Cu2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Cu(2), one Zn(4), and two equivalent Zn(1) atoms to form distorted OZn3Cu tetrahedra that share  a cornercorner with one O(4)ZnCu3 tetrahedra, corners with two equivalent O(6)Zn3Cu tetrahedra,  a cornercorner with one O(5)Zn3Cu2 trigonal bipyramid, corners with two equivalent O(7)Zn3Cu2 trigonal bipyramids,  an edgeedge with one O(4)ZnCu3 tetrahedra, and  an edgeedge with one O(7)Zn3Cu2 trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Cu(4), one Zn(3), and two equivalent Zn(1) atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with two equivalent O(6)Zn3Cu tetrahedra, corners with two equivalent O(1)ZnCu3 tetrahedra, corners with two equivalent O(4)ZnCu3 tetrahedra,  an edgeedge with one O(6)Zn3Cu tetrahedra,  an edgeedge with one O(1)ZnCu3 tetrahedra, and edges with two equivalent O(7)Zn3Cu2 trigonal bipyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Cu(3), one Zn(3), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.945
_cell_length_b   8.099
_cell_length_c   8.185
_cell_angle_alpha   90.919
_cell_angle_beta   99.198
_cell_angle_gamma   93.600
_symmetry_Int_Tables_number   1
_cell_volume   192.264
_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  0.658  0.926  0.239  1.0
  Zn  Zn1  1  0.385  0.094  0.788  1.0
  Zn  Zn2  1  0.180  0.296  0.125  1.0
  Zn  Zn3  1  0.834  0.727  0.902  1.0
  Cu  Cu4  1  0.206  0.816  0.577  1.0
  Cu  Cu5  1  0.231  0.602  0.276  1.0
  Cu  Cu6  1  0.755  0.419  0.759  1.0
  Cu  Cu7  1  0.823  0.205  0.449  1.0
  O  O8  1  0.401  0.263  0.597  1.0
  O  O9  1  0.279  0.584  0.802  1.0
  O  O10  1  0.738  0.433  0.231  1.0
  O  O11  1  0.630  0.756  0.428  1.0
  O  O12  1  0.790  0.905  0.728  1.0
  O  O13  1  0.076  0.799  0.124  1.0
  O  O14  1  0.238  0.114  0.300  1.0
  O  O15  1  0.968  0.221  0.902  1.0
[/CIF]
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