The crystal structure described by CuH2SO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cu(1), one Cu(2), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.245
_cell_length_c   7.817
_cell_angle_alpha   108.985
_cell_angle_beta   108.003
_cell_angle_gamma   90.422
_symmetry_Int_Tables_number   1
_cell_volume   185.097
_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  0.000  0.000  0.000  1.0
  H  H2  1  0.823  0.405  0.778  1.0
  H  H3  1  0.177  0.595  0.222  1.0
  H  H4  1  0.021  0.508  0.685  1.0
  H  H5  1  0.979  0.492  0.315  1.0
  S  S6  1  0.392  0.070  0.755  1.0
  S  S7  1  0.608  0.930  0.245  1.0
  O  O8  1  0.740  0.837  0.093  1.0
  O  O9  1  0.260  0.163  0.907  1.0
  O  O10  1  0.295  0.842  0.154  1.0
  O  O11  1  0.705  0.158  0.846  1.0
  O  O12  1  0.662  0.234  0.327  1.0
  O  O13  1  0.338  0.766  0.673  1.0
  O  O14  1  0.713  0.802  0.390  1.0
  O  O15  1  0.287  0.198  0.610  1.0
  O  O16  1  0.147  0.453  0.276  1.0
  O  O17  1  0.853  0.547  0.724  1.0
[/CIF]
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The crystal structure described by CuH2SO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cu(1), one Cu(2), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.245
_cell_length_c   7.817
_cell_angle_alpha   108.985
_cell_angle_beta   108.003
_cell_angle_gamma   90.422
_symmetry_Int_Tables_number   1
_cell_volume   185.097
_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  0.000  0.000  0.000  1.0
  H  H2  1  0.823  0.405  0.778  1.0
  H  H3  1  0.177  0.595  0.222  1.0
  H  H4  1  0.021  0.508  0.685  1.0
  H  H5  1  0.979  0.492  0.315  1.0
  S  S6  1  0.392  0.070  0.755  1.0
  S  S7  1  0.608  0.930  0.245  1.0
  O  O8  1  0.740  0.837  0.093  1.0
  O  O9  1  0.260  0.163  0.907  1.0
  O  O10  1  0.295  0.842  0.154  1.0
  O  O11  1  0.705  0.158  0.846  1.0
  O  O12  1  0.662  0.234  0.327  1.0
  O  O13  1  0.338  0.766  0.673  1.0
  O  O14  1  0.713  0.802  0.390  1.0
  O  O15  1  0.287  0.198  0.610  1.0
  O  O16  1  0.147  0.453  0.276  1.0
  O  O17  1  0.853  0.547  0.724  1.0
[/CIF]
.