The material described by CdH2SO5 crystallizes in the monoclinic P2_1/c space group. Cd(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) 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 four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to two equivalent Cd(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one S(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cd(1), one H(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CdH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.530
_cell_length_b   7.912
_cell_length_c   7.728
_cell_angle_alpha   65.724
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.701
_cell_formula_units_Z   4
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
  Cd  Cd0  1  0.762  0.537  0.240  1.0
  Cd  Cd1  1  0.262  0.963  0.260  1.0
  Cd  Cd2  1  0.238  0.463  0.760  1.0
  Cd  Cd3  1  0.738  0.037  0.740  1.0
  H  H4  1  0.573  0.201  0.376  1.0
  H  H5  1  0.073  0.299  0.124  1.0
  H  H6  1  0.427  0.799  0.624  1.0
  H  H7  1  0.927  0.701  0.876  1.0
  H  H8  1  0.482  0.303  0.491  1.0
  H  H9  1  0.982  0.197  0.009  1.0
  H  H10  1  0.518  0.697  0.509  1.0
  H  H11  1  0.018  0.803  0.991  1.0
  S  S12  1  0.116  0.255  0.487  1.0
  S  S13  1  0.616  0.245  0.013  1.0
  S  S14  1  0.884  0.745  0.513  1.0
  S  S15  1  0.384  0.755  0.987  1.0
  O  O16  1  0.997  0.204  0.654  1.0
  O  O17  1  0.497  0.296  0.846  1.0
  O  O18  1  0.003  0.796  0.346  1.0
  O  O19  1  0.503  0.704  0.154  1.0
  O  O20  1  0.260  0.377  0.510  1.0
  O  O21  1  0.760  0.123  0.990  1.0
  O  O22  1  0.740  0.623  0.490  1.0
  O  O23  1  0.240  0.877  0.010  1.0
  O  O24  1  0.014  0.362  0.307  1.0
  O  O25  1  0.514  0.138  0.193  1.0
  O  O26  1  0.986  0.638  0.693  1.0
  O  O27  1  0.486  0.862  0.807  1.0
  O  O28  1  0.199  0.093  0.472  1.0
  O  O29  1  0.699  0.407  0.028  1.0
  O  O30  1  0.801  0.907  0.528  1.0
  O  O31  1  0.301  0.593  0.972  1.0
  O  O32  1  0.600  0.262  0.463  1.0
  O  O33  1  0.100  0.238  0.037  1.0
  O  O34  1  0.400  0.738  0.537  1.0
  O  O35  1  0.900  0.762  0.963  1.0
[/CIF]
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The material described by CdH2SO5 crystallizes in the monoclinic P2_1/c space group. Cd(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) 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 four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to two equivalent Cd(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one S(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cd(1), one H(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CdH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.530
_cell_length_b   7.912
_cell_length_c   7.728
_cell_angle_alpha   65.724
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.701
_cell_formula_units_Z   4
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
  Cd  Cd0  1  0.762  0.537  0.240  1.0
  Cd  Cd1  1  0.262  0.963  0.260  1.0
  Cd  Cd2  1  0.238  0.463  0.760  1.0
  Cd  Cd3  1  0.738  0.037  0.740  1.0
  H  H4  1  0.573  0.201  0.376  1.0
  H  H5  1  0.073  0.299  0.124  1.0
  H  H6  1  0.427  0.799  0.624  1.0
  H  H7  1  0.927  0.701  0.876  1.0
  H  H8  1  0.482  0.303  0.491  1.0
  H  H9  1  0.982  0.197  0.009  1.0
  H  H10  1  0.518  0.697  0.509  1.0
  H  H11  1  0.018  0.803  0.991  1.0
  S  S12  1  0.116  0.255  0.487  1.0
  S  S13  1  0.616  0.245  0.013  1.0
  S  S14  1  0.884  0.745  0.513  1.0
  S  S15  1  0.384  0.755  0.987  1.0
  O  O16  1  0.997  0.204  0.654  1.0
  O  O17  1  0.497  0.296  0.846  1.0
  O  O18  1  0.003  0.796  0.346  1.0
  O  O19  1  0.503  0.704  0.154  1.0
  O  O20  1  0.260  0.377  0.510  1.0
  O  O21  1  0.760  0.123  0.990  1.0
  O  O22  1  0.740  0.623  0.490  1.0
  O  O23  1  0.240  0.877  0.010  1.0
  O  O24  1  0.014  0.362  0.307  1.0
  O  O25  1  0.514  0.138  0.193  1.0
  O  O26  1  0.986  0.638  0.693  1.0
  O  O27  1  0.486  0.862  0.807  1.0
  O  O28  1  0.199  0.093  0.472  1.0
  O  O29  1  0.699  0.407  0.028  1.0
  O  O30  1  0.801  0.907  0.528  1.0
  O  O31  1  0.301  0.593  0.972  1.0
  O  O32  1  0.600  0.262  0.463  1.0
  O  O33  1  0.100  0.238  0.037  1.0
  O  O34  1  0.400  0.738  0.537  1.0
  O  O35  1  0.900  0.762  0.963  1.0
[/CIF]
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