The compound described by Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), and one Cl(2) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(3), and one Cl(1) atom. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), one Cl(1), and one Cl(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(3) and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(2), one Cu(3), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 1-coordinate geometry to one Cu(2) and one Cu(3) atom. In the second Cl site, Cl(2) is bonded in a distorted water-like geometry to one Cu(1) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Se2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.171
_cell_length_b   8.054
_cell_length_c   8.679
_cell_angle_alpha   91.083
_cell_angle_beta   94.859
_cell_angle_gamma   91.845
_symmetry_Int_Tables_number   1
_cell_volume   429.506
_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
  Cu  Cu0  1  0.606  0.822  0.925  1.0
  Cu  Cu1  1  0.902  0.597  0.129  1.0
  Cu  Cu2  1  0.394  0.178  0.075  1.0
  Cu  Cu3  1  0.695  0.403  0.432  1.0
  Cu  Cu4  1  0.098  0.403  0.871  1.0
  Cu  Cu5  1  0.305  0.597  0.568  1.0
  Se  Se6  1  0.101  0.818  0.821  1.0
  Se  Se7  1  0.899  0.182  0.179  1.0
  Se  Se8  1  0.381  0.698  0.224  1.0
  Se  Se9  1  0.619  0.302  0.776  1.0
  Cl  Cl10  1  0.966  0.273  0.567  1.0
  Cl  Cl11  1  0.034  0.727  0.433  1.0
  Cl  Cl12  1  0.587  0.875  0.675  1.0
  Cl  Cl13  1  0.413  0.125  0.325  1.0
  O  O14  1  0.313  0.883  0.956  1.0
  O  O15  1  0.528  0.428  0.617  1.0
  O  O16  1  0.208  0.556  0.120  1.0
  O  O17  1  0.687  0.117  0.044  1.0
  O  O18  1  0.822  0.384  0.232  1.0
  O  O19  1  0.086  0.222  0.040  1.0
  O  O20  1  0.472  0.572  0.383  1.0
  O  O21  1  0.615  0.691  0.119  1.0
  O  O22  1  0.792  0.444  0.880  1.0
  O  O23  1  0.178  0.616  0.768  1.0
  O  O24  1  0.385  0.309  0.881  1.0
  O  O25  1  0.914  0.778  0.960  1.0
[/CIF]
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The compound described by Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), and one Cl(2) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(3), and one Cl(1) atom. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), one Cl(1), and one Cl(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(3) and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(2), one Cu(3), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 1-coordinate geometry to one Cu(2) and one Cu(3) atom. In the second Cl site, Cl(2) is bonded in a distorted water-like geometry to one Cu(1) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Se2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.171
_cell_length_b   8.054
_cell_length_c   8.679
_cell_angle_alpha   91.083
_cell_angle_beta   94.859
_cell_angle_gamma   91.845
_symmetry_Int_Tables_number   1
_cell_volume   429.506
_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
  Cu  Cu0  1  0.606  0.822  0.925  1.0
  Cu  Cu1  1  0.902  0.597  0.129  1.0
  Cu  Cu2  1  0.394  0.178  0.075  1.0
  Cu  Cu3  1  0.695  0.403  0.432  1.0
  Cu  Cu4  1  0.098  0.403  0.871  1.0
  Cu  Cu5  1  0.305  0.597  0.568  1.0
  Se  Se6  1  0.101  0.818  0.821  1.0
  Se  Se7  1  0.899  0.182  0.179  1.0
  Se  Se8  1  0.381  0.698  0.224  1.0
  Se  Se9  1  0.619  0.302  0.776  1.0
  Cl  Cl10  1  0.966  0.273  0.567  1.0
  Cl  Cl11  1  0.034  0.727  0.433  1.0
  Cl  Cl12  1  0.587  0.875  0.675  1.0
  Cl  Cl13  1  0.413  0.125  0.325  1.0
  O  O14  1  0.313  0.883  0.956  1.0
  O  O15  1  0.528  0.428  0.617  1.0
  O  O16  1  0.208  0.556  0.120  1.0
  O  O17  1  0.687  0.117  0.044  1.0
  O  O18  1  0.822  0.384  0.232  1.0
  O  O19  1  0.086  0.222  0.040  1.0
  O  O20  1  0.472  0.572  0.383  1.0
  O  O21  1  0.615  0.691  0.119  1.0
  O  O22  1  0.792  0.444  0.880  1.0
  O  O23  1  0.178  0.616  0.768  1.0
  O  O24  1  0.385  0.309  0.881  1.0
  O  O25  1  0.914  0.778  0.960  1.0
[/CIF]
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