The material structure described by Cu2(OH)3Cl crystallizes in the monoclinic C2/m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted octahedral geometry to two equivalent O(2) and four 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. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one Cl(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(3), and one H(2) atom. Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(3), one H(2), and two equivalent H(1) atoms. is represented by the CIF card [CIF]
data_Cu2H3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   6.161
_cell_angle_alpha   68.854
_cell_angle_beta   68.854
_cell_angle_gamma   68.646
_symmetry_Int_Tables_number   1
_cell_volume   193.858
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  H  H4  1  0.276  0.674  0.774  1.0
  H  H5  1  0.674  0.276  0.774  1.0
  H  H6  1  0.724  0.326  0.226  1.0
  H  H7  1  0.326  0.724  0.226  1.0
  H  H8  1  0.736  0.736  0.825  1.0
  H  H9  1  0.264  0.264  0.175  1.0
  Cl  Cl10  1  0.314  0.314  0.813  1.0
  Cl  Cl11  1  0.686  0.686  0.187  1.0
  O  O12  1  0.236  0.854  0.734  1.0
  O  O13  1  0.854  0.236  0.734  1.0
  O  O14  1  0.764  0.146  0.266  1.0
  O  O15  1  0.146  0.764  0.266  1.0
  O  O16  1  0.779  0.779  0.646  1.0
  O  O17  1  0.221  0.221  0.354  1.0
[/CIF]
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The material structure described by Cu2(OH)3Cl crystallizes in the monoclinic C2/m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted octahedral geometry to two equivalent O(2) and four 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. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one Cl(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(3), and one H(2) atom. Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(3), one H(2), and two equivalent H(1) atoms. is represented by the CIF card [CIF]
data_Cu2H3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   6.161
_cell_angle_alpha   68.854
_cell_angle_beta   68.854
_cell_angle_gamma   68.646
_symmetry_Int_Tables_number   1
_cell_volume   193.858
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  H  H4  1  0.276  0.674  0.774  1.0
  H  H5  1  0.674  0.276  0.774  1.0
  H  H6  1  0.724  0.326  0.226  1.0
  H  H7  1  0.326  0.724  0.226  1.0
  H  H8  1  0.736  0.736  0.825  1.0
  H  H9  1  0.264  0.264  0.175  1.0
  Cl  Cl10  1  0.314  0.314  0.813  1.0
  Cl  Cl11  1  0.686  0.686  0.187  1.0
  O  O12  1  0.236  0.854  0.734  1.0
  O  O13  1  0.854  0.236  0.734  1.0
  O  O14  1  0.764  0.146  0.266  1.0
  O  O15  1  0.146  0.764  0.266  1.0
  O  O16  1  0.779  0.779  0.646  1.0
  O  O17  1  0.221  0.221  0.354  1.0
[/CIF]
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