The compound described by Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure consists of two hydrochloric acid atoms inside a Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and one Bi(1) atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Bi(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2), one Bi(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_Cu3BiSe2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   7.321
_cell_length_c   9.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.800
_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  0.750  0.000  0.750  1.0
  Cu  Cu1  1  0.250  0.000  0.750  1.0
  Cu  Cu2  1  0.250  0.000  0.250  1.0
  Cu  Cu3  1  0.750  0.000  0.250  1.0
  Cu  Cu4  1  0.500  0.794  0.500  1.0
  Cu  Cu5  1  0.000  0.206  0.000  1.0
  Bi  Bi6  1  0.500  0.248  0.500  1.0
  Bi  Bi7  1  0.000  0.752  0.000  1.0
  Se  Se8  1  0.500  0.609  0.193  1.0
  Se  Se9  1  0.000  0.391  0.307  1.0
  Se  Se10  1  0.500  0.609  0.807  1.0
  Se  Se11  1  0.000  0.391  0.693  1.0
  Cl  Cl12  1  0.500  0.151  0.000  1.0
  Cl  Cl13  1  0.000  0.849  0.500  1.0
  O  O14  1  0.500  0.991  0.636  1.0
  O  O15  1  0.000  0.009  0.864  1.0
  O  O16  1  0.500  0.991  0.364  1.0
  O  O17  1  0.000  0.009  0.136  1.0
  O  O18  1  0.711  0.755  0.166  1.0
  O  O19  1  0.211  0.245  0.334  1.0
  O  O20  1  0.289  0.755  0.834  1.0
  O  O21  1  0.789  0.245  0.666  1.0
  O  O22  1  0.789  0.245  0.334  1.0
  O  O23  1  0.289  0.755  0.166  1.0
  O  O24  1  0.211  0.245  0.666  1.0
  O  O25  1  0.711  0.755  0.834  1.0
  O  O26  1  0.500  0.588  0.632  1.0
  O  O27  1  0.000  0.412  0.868  1.0
  O  O28  1  0.500  0.588  0.368  1.0
  O  O29  1  0.000  0.412  0.132  1.0
[/CIF]
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The compound described by Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure consists of two hydrochloric acid atoms inside a Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and one Bi(1) atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Bi(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2), one Bi(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_Cu3BiSe2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   7.321
_cell_length_c   9.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.800
_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  0.750  0.000  0.750  1.0
  Cu  Cu1  1  0.250  0.000  0.750  1.0
  Cu  Cu2  1  0.250  0.000  0.250  1.0
  Cu  Cu3  1  0.750  0.000  0.250  1.0
  Cu  Cu4  1  0.500  0.794  0.500  1.0
  Cu  Cu5  1  0.000  0.206  0.000  1.0
  Bi  Bi6  1  0.500  0.248  0.500  1.0
  Bi  Bi7  1  0.000  0.752  0.000  1.0
  Se  Se8  1  0.500  0.609  0.193  1.0
  Se  Se9  1  0.000  0.391  0.307  1.0
  Se  Se10  1  0.500  0.609  0.807  1.0
  Se  Se11  1  0.000  0.391  0.693  1.0
  Cl  Cl12  1  0.500  0.151  0.000  1.0
  Cl  Cl13  1  0.000  0.849  0.500  1.0
  O  O14  1  0.500  0.991  0.636  1.0
  O  O15  1  0.000  0.009  0.864  1.0
  O  O16  1  0.500  0.991  0.364  1.0
  O  O17  1  0.000  0.009  0.136  1.0
  O  O18  1  0.711  0.755  0.166  1.0
  O  O19  1  0.211  0.245  0.334  1.0
  O  O20  1  0.289  0.755  0.834  1.0
  O  O21  1  0.789  0.245  0.666  1.0
  O  O22  1  0.789  0.245  0.334  1.0
  O  O23  1  0.289  0.755  0.166  1.0
  O  O24  1  0.211  0.245  0.666  1.0
  O  O25  1  0.711  0.755  0.834  1.0
  O  O26  1  0.500  0.588  0.632  1.0
  O  O27  1  0.000  0.412  0.868  1.0
  O  O28  1  0.500  0.588  0.368  1.0
  O  O29  1  0.000  0.412  0.132  1.0
[/CIF]
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