The structure described by CoZnO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Zn(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), two equivalent Co(1), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing OZnCo3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_ZnCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   5.091
_cell_angle_alpha   84.768
_cell_angle_beta   84.768
_cell_angle_gamma   83.871
_symmetry_Int_Tables_number   1
_cell_volume   207.114
_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  0.781  0.588  0.199  1.0
  Zn  Zn1  1  0.588  0.781  0.699  1.0
  Zn  Zn2  1  0.412  0.219  0.301  1.0
  Zn  Zn3  1  0.219  0.412  0.801  1.0
  Co  Co4  1  0.911  0.089  0.250  1.0
  Co  Co5  1  0.746  0.254  0.750  1.0
  Co  Co6  1  0.254  0.746  0.250  1.0
  Co  Co7  1  0.089  0.911  0.750  1.0
  O  O8  1  0.981  0.816  0.108  1.0
  O  O9  1  0.870  0.333  0.408  1.0
  O  O10  1  0.816  0.981  0.608  1.0
  O  O11  1  0.735  0.520  0.848  1.0
  O  O12  1  0.520  0.735  0.348  1.0
  O  O13  1  0.667  0.130  0.092  1.0
  O  O14  1  0.333  0.870  0.908  1.0
  O  O15  1  0.480  0.265  0.652  1.0
  O  O16  1  0.265  0.480  0.152  1.0
  O  O17  1  0.184  0.019  0.392  1.0
  O  O18  1  0.130  0.667  0.592  1.0
  O  O19  1  0.019  0.184  0.892  1.0
[/CIF]
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The structure described by CoZnO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Zn(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), two equivalent Co(1), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing OZnCo3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_ZnCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   5.091
_cell_angle_alpha   84.768
_cell_angle_beta   84.768
_cell_angle_gamma   83.871
_symmetry_Int_Tables_number   1
_cell_volume   207.114
_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  0.781  0.588  0.199  1.0
  Zn  Zn1  1  0.588  0.781  0.699  1.0
  Zn  Zn2  1  0.412  0.219  0.301  1.0
  Zn  Zn3  1  0.219  0.412  0.801  1.0
  Co  Co4  1  0.911  0.089  0.250  1.0
  Co  Co5  1  0.746  0.254  0.750  1.0
  Co  Co6  1  0.254  0.746  0.250  1.0
  Co  Co7  1  0.089  0.911  0.750  1.0
  O  O8  1  0.981  0.816  0.108  1.0
  O  O9  1  0.870  0.333  0.408  1.0
  O  O10  1  0.816  0.981  0.608  1.0
  O  O11  1  0.735  0.520  0.848  1.0
  O  O12  1  0.520  0.735  0.348  1.0
  O  O13  1  0.667  0.130  0.092  1.0
  O  O14  1  0.333  0.870  0.908  1.0
  O  O15  1  0.480  0.265  0.652  1.0
  O  O16  1  0.265  0.480  0.152  1.0
  O  O17  1  0.184  0.019  0.392  1.0
  O  O18  1  0.130  0.667  0.592  1.0
  O  O19  1  0.019  0.184  0.892  1.0
[/CIF]
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