The compound described by Cu2ZnO3 crystallizes in the orthorhombic Pmmn space group. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Cu(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   3.908
_cell_length_c   9.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.355
_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  0.304  0.000  0.000  1.0
  Zn  Zn1  1  0.696  0.500  0.500  1.0
  Cu  Cu2  1  0.184  0.000  0.336  1.0
  Cu  Cu3  1  0.184  0.000  0.664  1.0
  Cu  Cu4  1  0.816  0.500  0.836  1.0
  Cu  Cu5  1  0.816  0.500  0.164  1.0
  O  O6  1  0.499  0.000  0.500  1.0
  O  O7  1  0.902  0.000  0.838  1.0
  O  O8  1  0.902  0.000  0.162  1.0
  O  O9  1  0.501  0.500  0.000  1.0
  O  O10  1  0.098  0.500  0.338  1.0
  O  O11  1  0.098  0.500  0.662  1.0
[/CIF]
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The compound described by Cu2ZnO3 crystallizes in the orthorhombic Pmmn space group. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Zn(1) atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Cu(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   3.908
_cell_length_c   9.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.355
_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  0.304  0.000  0.000  1.0
  Zn  Zn1  1  0.696  0.500  0.500  1.0
  Cu  Cu2  1  0.184  0.000  0.336  1.0
  Cu  Cu3  1  0.184  0.000  0.664  1.0
  Cu  Cu4  1  0.816  0.500  0.836  1.0
  Cu  Cu5  1  0.816  0.500  0.164  1.0
  O  O6  1  0.499  0.000  0.500  1.0
  O  O7  1  0.902  0.000  0.838  1.0
  O  O8  1  0.902  0.000  0.162  1.0
  O  O9  1  0.501  0.500  0.000  1.0
  O  O10  1  0.098  0.500  0.338  1.0
  O  O11  1  0.098  0.500  0.662  1.0
[/CIF]
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