The compound described by CuZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Zn(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.980
_cell_length_b   5.290
_cell_length_c   9.170
_cell_angle_alpha   56.103
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.769
_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  0.500  0.500  1.0
  Zn  Zn1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.535  0.743  0.752  1.0
  Se  Se5  1  0.035  0.257  0.748  1.0
  Se  Se6  1  0.465  0.257  0.248  1.0
  Se  Se7  1  0.965  0.743  0.252  1.0
  O  O8  1  0.576  0.070  0.755  1.0
  O  O9  1  0.076  0.930  0.745  1.0
  O  O10  1  0.424  0.930  0.245  1.0
  O  O11  1  0.924  0.070  0.255  1.0
  O  O12  1  0.698  0.461  0.924  1.0
  O  O13  1  0.198  0.539  0.576  1.0
  O  O14  1  0.302  0.190  0.426  1.0
  O  O15  1  0.802  0.810  0.074  1.0
  O  O16  1  0.302  0.539  0.076  1.0
  O  O17  1  0.802  0.461  0.424  1.0
  O  O18  1  0.698  0.810  0.574  1.0
  O  O19  1  0.198  0.190  0.926  1.0
[/CIF]
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The compound described by CuZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Zn(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.980
_cell_length_b   5.290
_cell_length_c   9.170
_cell_angle_alpha   56.103
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.769
_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  0.500  0.500  1.0
  Zn  Zn1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.535  0.743  0.752  1.0
  Se  Se5  1  0.035  0.257  0.748  1.0
  Se  Se6  1  0.465  0.257  0.248  1.0
  Se  Se7  1  0.965  0.743  0.252  1.0
  O  O8  1  0.576  0.070  0.755  1.0
  O  O9  1  0.076  0.930  0.745  1.0
  O  O10  1  0.424  0.930  0.245  1.0
  O  O11  1  0.924  0.070  0.255  1.0
  O  O12  1  0.698  0.461  0.924  1.0
  O  O13  1  0.198  0.539  0.576  1.0
  O  O14  1  0.302  0.190  0.426  1.0
  O  O15  1  0.802  0.810  0.074  1.0
  O  O16  1  0.302  0.539  0.076  1.0
  O  O17  1  0.802  0.461  0.424  1.0
  O  O18  1  0.698  0.810  0.574  1.0
  O  O19  1  0.198  0.190  0.926  1.0
[/CIF]
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