The material described by Cu2(OH)3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted octahedral geometry to six equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. O(1) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(1) atom. Cl(1) is bonded in a 6-coordinate geometry to three equivalent Cu(2) and three equivalent H(1) atoms. is represented by the CIF file [CIF]
data_Cu2H3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   6.143
_cell_length_c   6.143
_cell_angle_alpha   68.524
_cell_angle_beta   68.524
_cell_angle_gamma   68.524
_symmetry_Int_Tables_number   1
_cell_volume   193.398
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  H  H4  1  0.772  0.772  0.175  1.0
  H  H5  1  0.175  0.772  0.772  1.0
  H  H6  1  0.772  0.175  0.772  1.0
  H  H7  1  0.228  0.228  0.825  1.0
  H  H8  1  0.825  0.228  0.228  1.0
  H  H9  1  0.228  0.825  0.228  1.0
  Cl  Cl10  1  0.812  0.812  0.812  1.0
  Cl  Cl11  1  0.188  0.188  0.188  1.0
  O  O12  1  0.730  0.356  0.730  1.0
  O  O13  1  0.730  0.730  0.356  1.0
  O  O14  1  0.356  0.730  0.730  1.0
  O  O15  1  0.270  0.644  0.270  1.0
  O  O16  1  0.270  0.270  0.644  1.0
  O  O17  1  0.644  0.270  0.270  1.0
[/CIF]
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The material described by Cu2(OH)3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted octahedral geometry to six equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. O(1) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(1) atom. Cl(1) is bonded in a 6-coordinate geometry to three equivalent Cu(2) and three equivalent H(1) atoms. is represented by the CIF file [CIF]
data_Cu2H3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   6.143
_cell_length_c   6.143
_cell_angle_alpha   68.524
_cell_angle_beta   68.524
_cell_angle_gamma   68.524
_symmetry_Int_Tables_number   1
_cell_volume   193.398
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  H  H4  1  0.772  0.772  0.175  1.0
  H  H5  1  0.175  0.772  0.772  1.0
  H  H6  1  0.772  0.175  0.772  1.0
  H  H7  1  0.228  0.228  0.825  1.0
  H  H8  1  0.825  0.228  0.228  1.0
  H  H9  1  0.228  0.825  0.228  1.0
  Cl  Cl10  1  0.812  0.812  0.812  1.0
  Cl  Cl11  1  0.188  0.188  0.188  1.0
  O  O12  1  0.730  0.356  0.730  1.0
  O  O13  1  0.730  0.730  0.356  1.0
  O  O14  1  0.356  0.730  0.730  1.0
  O  O15  1  0.270  0.644  0.270  1.0
  O  O16  1  0.270  0.270  0.644  1.0
  O  O17  1  0.644  0.270  0.270  1.0
[/CIF]
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